Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate

C₁₃H₁₈N₂O₂CAS 612493-87-5234.30 g/mol

Open in Covalent MOL file

Carbamate Secondary amine

Properties

Molecular formula: C₁₃H₁₈N₂O₂
Molar mass: 234.30 g/mol
Exact mass: 234.1368 Da
logP: 1.62Crippen estimate
Polar surface area: 41.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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

612493-87-5

SMILES

C[C@H]1CN(C(=O)OCc2ccccc2)CCN1

InChIKey

JRPIQMPFKMFAOX-NSHDSACASA-N

InChI

InChI=1S/C13H18N2O2/c1-11-9-15(8-7-14-11)13(16)17-10-12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3/t11-/m0/s1

Weigh it out

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

Names and synonyms

7 names

1-Piperazinecarboxylic acid, 3-methyl-, phenylmethyl ester, (3S)-
Benzyl (3S)-3-methylpiperazine-1-carboxylate
(S)-1-Benzyloxycarbonyl-3-methylpiperazine
(3S)-1-Benzyloxycarbonyl-3-methylpiperazine
(S)-4-Cbz-2-methylpiperazine
1-Piperazinecarboxylic acid 3-methyl-, phenylmethyl ester (3S)-
(S)-Benzyl 3-methylpiperazine-1-carboxylate

Work with Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate

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 (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-080 % similar 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate129799-11-766 % similar N-4-Cbz-2-piperazinecarboxylic acid64172-98-165 % similar Benzyl piperazine-1-carboxylate31166-44-663 % similar (R)-(-)-1-CBZ-3-pyrrolidinol100858-33-156 % similar (S)-1-Cbz-3-aminopyrrolidine122536-72-556 % similar Phenylmethyl (3R)-3-amino-1-pyrrolidinecarboxylate122536-73-656 % similar Phenylmethyl 3-amino-1-pyrrolidinecarboxylate185057-50-556 % similar

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

Same formula

(R)-3-Amino-1-N-cbz-piperidine1044560-96-4 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-7 Benzyl 1,4-diazepane-1-carboxylate117009-97-9 (S)-2-(Aminomethyl)-1-cbz-pyrrolidine119020-03-0 4-Amino-piperidine-1-carboxylic acid benzyl ester120278-07-1 Lenacil2164-08-1 3-Cbz-aminopiperidine hcl31648-54-1 Phenylmethyl 3-amino-1-piperidinecarboxylate711002-74-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook