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Pharmaceutical impurity

Ethyl 4-Oxopiperidine-1-carboxylate

Ethyl 4-Oxopiperidine-1-carboxylate is listed in the pharmaceutical impurity collection under CAS 29976-53-2. Its represented structure has formula C8H13NO3 and a calculated molecular weight of 171.20 g/mol.

2D chemical structure

O O N O

Chemical identity

Catalog name
Ethyl 4-Oxopiperidine-1-carboxylate
Common name
Not available
Chemical name
ethyl 4-oxopiperidine-1-carboxylate
CAS
29976-53-2
SMILES
CCOC(=O)N1CCC(=O)CC1
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)9-5-3-7(10)4-6-9/h2-6H2,1H3
InChIKey
LUBGFMZTGFXIIN-UHFFFAOYSA-N
Associated API
Matrix - API Family Loratadine

Record ID: A8e5085ac2d26

Computed properties

C8H13NO3 Molecular formula
171.196 g/molMolecular weight
171.0895 DaMonoisotopic exact mass
46.61 ŲTopological polar surface area
0.8078 Calculated LogP (Wildman–Crippen)
42.836 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 3 6 9 12 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight171.19610.40
Calculated LogP (Wildman–Crippen)0.807822.61
Topological polar surface area46.6128.92
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC8H13NO3dimensionless
Molecular weight171.196g/mol
Monoisotopic exact mass171.0895Da
Topological polar surface area46.61Ų
Calculated LogP (Wildman–Crippen)0.8078dimensionless
Molar refractivity (Wildman–Crippen)42.836cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)1count
Heavy atoms12count
Heteroatoms4count
Rings1count
Aromatic rings0count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.75fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area71.4844Ų
Valence electrons68count
Radical electrons0count
Bertz complexity180.742index
Balaban J2.3349index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Ethyl 4-Oxopiperidine-1-carboxylate

Qualification and safety assessment of Ethyl 4-Oxopiperidine-1-carboxylate

Explore toxicological qualification of Ethyl 4-Oxopiperidine-1-carboxylate and ICH M7 mutagenic impurity assessment of Ethyl 4-Oxopiperidine-1-carboxylate for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ethyl 4-Oxopiperidine-1-carboxylate and acceptable intake and limit justification for Ethyl 4-Oxopiperidine-1-carboxylate. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Ethyl 4-Oxopiperidine-1-carboxylate

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