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

• ChemBase ID: 805713
• Molecular Formular: C16H23ClN2O2
• Molecular Mass: 310.81902
• Monoisotopic Mass: 310.14480567
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)Cl
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C16H23ClN2O2/c1-16(2,3)21-15(20)19-9-8-18-11-13(19)10-12-6-4-5-7-14(12)17/h4-7,13,18H,8-11H2,1-3H3/t13-/m0/s1
• InChIKey: JXXQYZDCYXJQEJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1490889
• LogD (pH = 7.4): 2.8132658
• Log P: 3.2313323
• Molar Refractivity: 84.2865 cm^3
• Polarizability: 33.310608 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%