5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid

C₁₂H₁₃NO₃CAS 5733-86-8219.24 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Lactam

Properties

Molecular formula: C₁₂H₁₃NO₃
Molar mass: 219.24 g/mol
Exact mass: 219.0895 Da
Melting point: 143–144 °C
logP: 1.12Crippen estimate
Polar surface area: 57.6 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5733-86-8

SMILES

O=C(O)C1CC(=O)N(Cc2ccccc2)C1

InChIKey

VYKQDWPBYULGPF-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

8 names

3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-
3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-
1-Benzyl-4-carboxy-2-pyrrolidone
1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid
Web 2124
1-Benzyl-2-oxopyrrolidine-4-carboxylic acid
NSC 165809
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid

Work with 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid

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-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid96449-92-273 % similar Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate51535-00-361 % similar N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-056 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-855 % similar 1-Benzyloxycarbonylazetidine-3-carboxylic acid97628-92-753 % similar 1-(Naphthalen-1-yl)-5-oxopyrrolidine-3-carboxylic acid340319-91-750 % similar 1-Benzhydrylazetidine-3-carboxylic acid36476-87-650 % similar 1-N-Cbz-pyrrolidine-3-carboxylic acid188527-21-149 % similar

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

Same formula

Benzyl 3-oxopyrrolidine-1-carboxylate130312-02-6 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

Elsewhere

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