N-Benzyl-L-proline

C12H15NO2CAS 31795-93-4205.26 g/mol

Open in Covalent MOL file
NOHO
Carboxylic acidTertiary amine

Properties

Molecular formula
C12H15NO2
Molar mass
205.26 g/mol
Exact mass
205.1103 Da
logP
1.74Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 3 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
31795-93-4
SMILES
C1C[C@H](N(C1)CC2=CC=CC=C2)C(=O)O
InChIKey
XNROFTAJEGCDCT-NSHDSACASA-N
InChI
InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)/t11-/m0/s1

Weigh it out

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

Work with N-Benzyl-L-proline

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

Benzyloxycarbonyl-L-proline1148-11-457 % similar N-(Benzyloxycarbonyl)-D-proline6404-31-557 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-856 % similar 1-Phenylpiperidine-2-carboxylic acid743422-75-556 % similar 1-Cbz-2-piperidinecarboxylic acid28697-07-652 % similar (D)-N-(Benzyloxycarbonyl)pipecolic acid28697-09-852 % similar 1-Carbobenzoxy-2-piperidinecarboxylic Acid71170-88-252 % similar [(2S)-1-Benzylpyrrolidin-2-yl]methanol53912-80-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 4-pyrrolidin-1-ylbenzoate129414-26-2 Methyl 1-benzylazetidine-2-carboxylate18085-37-5 4-Piperidin-1-yl-benzoic acid22090-24-0 3,4-Diethoxybenzeneacetonitrile27472-21-5 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4-Morpholinoacetophenone39910-98-0 N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-0

Elsewhere

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