3-Carbethoxy-2-piperidone

C8H13NO3CAS 3731-16-6171.20 g/mol

Open in Covalent MOL file
OONHO
Ester

Properties

Molecular formula
C8H13NO3
Molar mass
171.20 g/mol
Exact mass
171.0895 Da
Melting point
75 °C
Boiling point
205–215 °C (at 12 Torr)
logP
0.92Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
3731-16-6
SMILES
CCOC(=O)C1CCCN=C1O
InChIKey
DUMNOWYWTAYLJN-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester
  • Nipecotic acid, 2-oxo-, ethyl ester
  • Ethyl 2-oxonipecotate
  • 3-(Ethoxycarbonyl)-2-piperidone
  • Ethyl 2-oxo-3-piperidinecarboxylate
  • NSC 38545
  • 2-Oxopiperidine-3-carboxylic acid ethyl ester
  • Ethyl 2-oxo-piperidine-3-carboxylate

Work with 3-Carbethoxy-2-piperidone

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

1,3-Diethyl 2-butylpropanedioate133-08-454 % similar Diethyl (3-chloropropyl)malonate18719-43-251 % similar Ethyl 2-oxocyclopentanecarboxylate611-10-951 % similar Ethyl 2-oxocyclohexanecarboxylate1655-07-850 % similar Propylmalonic acid diethyl ester2163-48-649 % similar 2-Acetylhexanoic acid ethyl ester1540-29-048 % similar 1,3-Diethyl 2-ethylpropanedioate133-13-147 % similar Diethyl isoamylmalonate5398-08-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(αS)-α-Ethyl-2-oxo-1-pyrrolidineacetic acid102849-49-0 Levetiracetam acid103833-72-3 1-Acetylpiperidine-4-carboxylic acid25503-90-6 1-(Ethoxycarbonyl)-4-piperidone29976-53-2 3-Oxo-azetidine-1-carboxylic acid tert-butyl ester398489-26-4 N-Butyryl-L-homoserine lactone67605-85-0 4-Oxo-piperidine-3-carboxylic acid ethyl ester67848-59-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook