chempirical

Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate

C13H15NO3CAS 51535-00-3233.27 g/mol

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OOON
AmideEsterLactam

Properties

Molecular formula
C13H15NO3
Molar mass
233.27 g/mol
Exact mass
233.1052 Da
Melting point
64–65 °C
Boiling point
150 °C (at 2 Torr)
logP
1.21Crippen estimate
Polar surface area
46.6 Ų
H-bond donors / acceptors
0 / 3
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

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

Identifiers

CAS number
51535-00-3
SMILES
COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey
WTRWSSDZHQOPJI-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3

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Names and synonyms

7 names
  • 3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-, methyl ester
  • 3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-, methyl ester
  • Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate
  • 1-Benzyl-5-oxopyrrolidine-3-carboxylate methyl ester
  • NSC 176916
  • 1-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl ester
  • Methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate

Work with Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate

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

5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid5733-86-861 % similar Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-459 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-758 % similar Methyl 1-cbz-azetidine-3-carboxylate757239-60-457 % similar Methyl 1-benzylazetidine-2-carboxylate18085-37-551 % similar Methyl N-Cbz-piperidine-3-carboxylate174543-74-951 % similar 4-(Phenylmethyl)-2-morpholinecarboxylic acid methyl ester135782-29-550 % similar Methyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride3939-01-347 % similar

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

Same formula

(4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone101711-78-8 (R)-(-)-4-Benzyl-3-propionyl-2-oxazolidinone131685-53-5 Mecarbinate15574-49-9 3-(Cyclopentyloxy)-4-methoxyphenyl isocyanate185300-51-0 Benzyl 4-oxo-1-piperidinecarboxylate19099-93-5 3-Formyl-pyrrolidine-1-carboxylicacidbenzylester276872-86-7 N-Boc-5-hydroxyindole434958-85-7 1-Benzoylpiperidine-4-carboxylic acid5274-99-7

Elsewhere

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