3-Amino-1-benzylpyrrolidine-3-carboxylic acid

C₁₂H₁₆N₂O₂CAS 145602-87-5220.27 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine Tertiary amine

Properties

Molecular formula: C₁₂H₁₆N₂O₂
Molar mass: 220.27 g/mol
Exact mass: 220.1212 Da
logP: 0.67Crippen estimate
Polar surface area: 66.6 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

145602-87-5

SMILES

C1CN(CC1(C(=O)O)N)CC2=CC=CC=C2

InChIKey

IXBOFOMZFVXPTF-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N2O2/c13-12(11(15)16)6-7-14(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9,13H2,(H,15,16)

Weigh it out

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

Work with 3-Amino-1-benzylpyrrolidine-3-carboxylic 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

2-Aminoindan-2-carboxylic acid27473-62-749 % similar D,L-2-Aminotetralin-2-carboxylic acid6331-63-147 % similar N-Benzylaminodiacetic acid3987-53-945 % similar 1-Benzyl-3,3-dimethylpiperidin-4-one173186-91-945 % similar 1-Benzylpiperidine-4-carboxylic acid10315-07-843 % similar 1-Aminocyclopropane-1-carboxylic acid22059-21-843 % similar 1-Benzyl-4,4-difluoropiperidine155137-18-143 % similar 1-Benzyl-4-piperidone3612-20-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(S)-1-Cbz-3-aminopyrrolidine122536-72-5 Phenylmethyl (3R)-3-amino-1-pyrrolidinecarboxylate122536-73-6 (S)-3-N-Cbz-aminopyrrolidine176970-12-0 Phenylmethyl 3-amino-1-pyrrolidinecarboxylate185057-50-5 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-6 Benzyl piperazine-1-carboxylate31166-44-6 1-Piperonylpiperazine32231-06-4 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone67914-60-7

Elsewhere

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