Benzyl piperazine-1-carboxylate

C₁₂H₁₆N₂O₂CAS 31166-44-6220.27 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₂H₁₆N₂O₂
Molar mass: 220.27 g/mol
Exact mass: 220.1212 Da
logP: 1.23Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation97.7% of notifiers
H335 May cause respiratory irritation95.3% of notifiers

Aggregated from 43 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

31166-44-6

SMILES

C1CN(CCN1)C(=O)OCC2=CC=CC=C2

InChIKey

CTOUWUYDDUSBQE-UHFFFAOYSA-N

InChI

InChI=1S/C12H16N2O2/c15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11/h1-5,13H,6-10H2

Weigh it out

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

Names and synonyms

1 names

Benzyl 1-piperazinecarboxylate

Work with Benzyl piperazine-1-carboxylate

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

Benzyl 1,4-diazepane-1-carboxylate117009-97-991 % similar Benzyl 4-oxo-1-piperidinecarboxylate19099-93-568 % similar Benzyl 3-oxopiperazine-1-carboxylate78818-15-268 % similar 1-Cbz-4-methylene-piperidine138163-12-966 % similar Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-065 % similar Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-563 % similar 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-163 % similar N-(Benzyloxycarbonyl)-4-hydroxypiperidine95798-23-563 % 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 3-Amino-1-benzylpyrrolidine-3-carboxylic acid145602-87-5 (S)-3-N-Cbz-aminopyrrolidine176970-12-0 Phenylmethyl 3-amino-1-pyrrolidinecarboxylate185057-50-5 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-6 1-Piperonylpiperazine32231-06-4 1-(4-(4-Hydroxyphenyl)piperazin-1-yl)ethanone67914-60-7

Elsewhere

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