Phenylmethyl 3-amino-1-pyrrolidinecarboxylate

C₁₂H₁₆N₂O₂CAS 185057-50-5220.27 g/mol

Open in Covalent MOL file

Carbamate Primary amine

Properties

Molecular formula: C₁₂H₁₆N₂O₂
Molar mass: 220.27 g/mol
Exact mass: 220.1212 Da
logP: 1.36Crippen estimate
Polar surface area: 55.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

185057-50-5

SMILES

NC1CCN(C(=O)OCc2ccccc2)C1

InChIKey

FPXJNSKAXZNWMQ-UHFFFAOYSA-N

InChI

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

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

Names and synonyms

4 names

1-Pyrrolidinecarboxylic acid, 3-amino-, phenylmethyl ester
3-Aminopyrrolidine-1-carboxylic acid benzyl ester
Benzyl 3-aminopyrrolidine-1-carboxylate
1-Cbz-3-amino pyrrolidine

Work with Phenylmethyl 3-amino-1-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Phenylmethyl (3R)-3-amino-1-pyrrolidinecarboxylate122536-73-6Defined stereoisomer (S)-1-Cbz-3-aminopyrrolidine122536-72-5Defined stereoisomer (R)-1-Cbz-3-aminopyrrolidine hydrochloride870621-17-3Salt, defined stereoisomer (S)-1-Cbz-3-aminopyrrolidine hydrochloride550378-39-7Salt, defined stereoisomer

Similar compounds

(R)-3-Amino-1-N-cbz-piperidine1044560-96-485 % similar Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-385 % similar 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-184 % similar Phenylmethyl 3-amino-1-azetidinecarboxylate112257-20-279 % similar (R)-(-)-1-CBZ-3-pyrrolidinol100858-33-167 % similar Benzyl 7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate66207-08-767 % similar 3-Hydroxy-1-N-cbz-pyrrolidine95656-88-567 % similar 3-Formyl-pyrrolidine-1-carboxylicacidbenzylester276872-86-766 % similar

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

Same formula

3-Amino-1-benzylpyrrolidine-3-carboxylic acid145602-87-5 (S)-3-N-Cbz-aminopyrrolidine176970-12-0 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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