Benzyl 3-oxopyrrolidine-1-carboxylate

C₁₂H₁₃NO₃CAS 130312-02-6219.24 g/mol

Open in Covalent MOL file

Carbamate Ketone

Properties

Molecular formula: C₁₂H₁₃NO₃
Molar mass: 219.24 g/mol
Exact mass: 219.0895 Da
logP: 1.60Crippen estimate
Polar surface area: 46.6 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H336 May cause drowsiness or dizziness25% of notifiers
H351 Suspected of causing cancer50% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

130312-02-6

SMILES

O=C1CCN(C(=O)OCc2ccccc2)C1

InChIKey

LMHWEUQNJRXMCD-UHFFFAOYSA-N

InChI

InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2

Weigh it out

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

Names and synonyms

7 names

1-Pyrrolidinecarboxylic acid, 3-oxo-, phenylmethyl ester
1-Benzyloxycarbonyl-3-pyrrolidinone
N-Benzyloxycarbonyl-3-pyrrolidinone
3-Oxopyrrolidine-1-carboxylic acid benzyl ester
Phenylmethyl 3-oxo-1-pyrrolidinecarboxylate
1-Benzyloxycarbonyl-3-oxopyrrolidine
1-N-Cbz-3-pyrrolidinone

Work with Benzyl 3-oxopyrrolidine-1-carboxylate

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

Benzyl 4-oxo-1-piperidinecarboxylate19099-93-585 % similar Benzyl 3-oxopiperidine-1-carboxylate61995-20-883 % similar 1-Cbz-4-methylene-piperidine138163-12-968 % similar Benzyl 3-oxopiperazine-1-carboxylate78818-15-262 % similar Benzyl piperazine-1-carboxylate31166-44-662 % similar Benzyl 3-pyrroline-1-carboxylate31970-04-461 % similar Benzyl 1,4-diazepane-1-carboxylate117009-97-957 % similar 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-157 % similar

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

Same formula

Benzyl 3-oxocyclobutylcarbamate130369-36-7 (S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone132836-66-9 2-Butyl-5-nitrobenzofuran133238-87-6 1-(4-Methylphenyl)-5-oxopyrrolidine-3-carboxylic acid133747-57-6 (4S)-3-(1-Oxopropyl)-4-phenyl-2-oxazolidinone184363-66-4 5-Methoxy-2-methylindole-3-acetic acid2882-15-7 Benzyl 6-oxa-3-azabicyclo(3.1.0)hexane-3-carboxylate31865-25-5 Ethyl 5-methoxy-1H-indole-2-carboxylate4792-58-9

Elsewhere

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