tert-butyl 2-[(3-chlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805718
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: C1(CNCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)CC1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-8-7-18-11-14(19)10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3
• InChIKey: ZOCBPEWVOMCFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: 2-(3-CHLORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1174372
• LogD (pH = 7.4): 2.791733
• Log P: 3.2313323
• Molar Refractivity: 84.2865 cm^3
• Polarizability: 33.30812 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%