chempirical

N-Benzyl-3-pyrrolidinecarboxylic acid

C12H15NO2CAS 5731-18-0205.26 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
1.59Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
5731-18-0
SMILES
C1CN(CC1C(=O)O)CC2=CC=CC=C2
InChIKey
RLRDUQNUBMAYDS-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c14-12(15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)

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Names and synonyms

1 names
  • 1-Benzylpyrrolidine-3-carboxylic Acid

Work with N-Benzyl-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-Benzylpiperidine-4-carboxylic acid10315-07-883 % similar 1-Benzyl-pyrrolidine-3-carboxylic acid amide115687-29-165 % similar 4-Benzylmorpholine-2-carboxylic acid769087-80-164 % similar Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-460 % similar 4-Benzylmorpholine-2-carboxylic acid hydrochloride135072-15-060 % similar Ethyl 1-benzylpyrrolidine-3-carboxylate5747-92-258 % similar 1-N-Cbz-pyrrolidine-3-carboxylic acid188527-21-157 % similar 3-Benzyl-3-azabicyclo(3.2.1)octan-8-one83507-33-956 % 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 1-Benzyl-2-(methoxycarbonyl)azetidine18085-37-5 4-Piperidin-1-yl-benzoic acid22090-24-0 3,4-Diethoxybenzeneacetonitrile27472-21-5 N-Benzyl-L-proline31795-93-4 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4′-Morpholinoacetophenone39910-98-0

Elsewhere

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