Methyl 4-oxopiperidine-3-carboxylate

HCID 2724029CAS 108554-34-3

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Basic information

Standard SMILES: COC(=O)C1CNCCC1=O
InChIKey: XBNGBGYWMXBQRX-UHFFFAOYSA-N
Molecular formula: C7H11NO3
Average molar mass: 157.17 g/mol
Monoisotopic mass: 157.07389321

Names & identifiers

Preferred name: Methyl 4-oxopiperidine-3-carboxylate
IUPAC: methyl 4-oxopiperidine-3-carboxylate
English name: 4-OXO-PIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER
Molecular formula: C7H11NO3
Molecular weight: 157.17

Names & synonyms

Methyl 4-oxopiperidine-3-carboxylate108554-34-3DTXSID10369110RefChem:355829DTXCID703201464-Oxo-piperidine-3-carboxylic acid methyl esterMFCD007786783-Piperidinecarboxylic acid, 4-oxo-, methyl estermethyl 4-oxonipecotate4-oxopiperidine-3-carboxylic acid methyl esterSCHEMBL567797XBNGBGYWMXBQRX-UHFFFAOYSA-N

Show more names

3-CARBOMETHOXY-4-PIPERIDONE3-(Methoxycarbonyl)piperidin-4-oneMethyl 4-oxo-3-piperidinecarboxylate4-Oxo-3-piperidinecarboxylic acid methyl ester1H-Indole-2-carboxylic acid, 2,3-dihydro-6-methoxy-

Methyl 4-piperidone-3-carboxylateMethyl4-oxopiperidine-3-carboxylateAKOS006228675SB30531DB-059766CS-04409124-oxo-piperidine-3carboxylic acid methyl esterEN300-307582

Database identifiers

CAS: 108554-34-3
PubChem CID: 2724029
DTXSID: DTXSID10369110
Nikkaji: J283.215A

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 249 ℃ · 249℃
Density: 1.15 · 1.150
Flash point: 105 ℃ · 105℃
storage temp.: Sealed in dry,Room Temperature
pka: 11 · 11.00±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesMethyl 4-Oxopiperidine-3-Carboxylate is a reactant used in the synthesis of potent inhibitors of nicotinamide phosphoribosyltransferase. Also a reactant in the preparation of potent cytotoxic agents which are phenanthrene-based tylophorine analogues.