chempirical

Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

C14H18ClNO3CAS 3939-01-3283.75 g/mol

Open in Covalent MOL file
OONOHCl
EsterKetoneTertiary amine

Properties

Molecular formula
C14H18ClNO3
Molar mass
283.75 g/mol
Exact mass
283.0975 Da
Melting point
173–174 °C (decomposes)
logP
1.67Crippen estimate
Polar surface area
46.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
3939-01-3
SMILES
COC(=O)C1CN(Cc2ccccc2)CCC1=O.Cl
InChIKey
BRADBAOVPACOQQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H17NO3.ClH/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H

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Names and synonyms

8 names
  • 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride (1:1)
  • Nipecotic acid, 1-benzyl-4-oxo-, methyl ester, hydrochloride
  • 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride
  • 1-Benzyl-4-oxo-3-piperidinecarboxylic acid methyl ester monohydrochloride
  • 1-Benzyl-3-(methoxycarbonyl)-4-oxopiperidine monohydrochloride
  • Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride
  • 1-Benzyl-4-oxopiperidine-3-carboxylic acid methyl ester hydrochloride
  • 1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride

Work with Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride1454-53-177 % similar Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-460 % similar 4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester135782-29-558 % similar 1-Benzyl-3-methylpiperidin-4-one34737-89-857 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-756 % similar Ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate1027-35-654 % similar Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride52763-21-053 % similar Methyl 1-benzylazetidine-2-carboxylate18085-37-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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