3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate

C₁₄H₁₈N₂O₄CAS 129799-11-7278.31 g/mol

Open in Covalent MOL file

Carbamate Ester Secondary amine

Properties

Molecular formula: C₁₄H₁₈N₂O₄
Molar mass: 278.31 g/mol
Exact mass: 278.1267 Da
logP: 0.77Crippen estimate
Polar surface area: 67.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

129799-11-7

SMILES

COC(=O)C1CN(C(=O)OCc2ccccc2)CCN1

InChIKey

FYKXWBBQYZXPFB-UHFFFAOYSA-N

InChI

InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3

Weigh it out

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

Names and synonyms

4 names

1,3-Piperazinedicarboxylic acid, 3-methyl 1-(phenylmethyl) ester
Methyl 4-(benzyloxycarbonyl)piperazine-2-carboxylate
1-Benzyl 3-methyl piperazine-1,3-dicarboxylate
1-O-Benzyl 3-O-methyl piperazine-1,3-dicarboxylate

Work with 3-Methyl 1-(phenylmethyl) 1,3-piperazinedicarboxylate

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

N-4-Cbz-2-piperazinecarboxylic acid64172-98-169 % similar Phenylmethyl (3S)-3-methyl-1-piperazinecarboxylate612493-87-566 % similar Methyl 1-cbz-azetidine-3-carboxylate757239-60-465 % similar Methyl N-Cbz-piperidine-3-carboxylate174543-74-964 % similar Benzyl (5r)-5-methyl-1,4-diazepane-1-carboxylate1001401-60-058 % similar 1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate129799-08-258 % similar 1-(1,1-Dimethylethyl) 3-methyl (3S)-1,3-piperazinedicarboxylate314741-39-458 % similar 1-(1,1-Dimethylethyl) 3-methyl (3R)-1,3-piperazinedicarboxylate438631-77-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Benzyl 2-methyl piperazine-1,2-dicarboxylate126937-43-7 Oxadixyl77732-09-3

Elsewhere

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