tert-butyl (3S)-3-[(3,5-dichlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805904
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1cc(Cl)cc(c1)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-5-4-19-14(10-20)8-11-6-12(17)9-13(18)7-11/h6-7,9,14,19H,4-5,8,10H2,1-3H3/t14-/m0/s1
• InChIKey: ZUYOIXJHDHWMEL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(3,5-dichlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(3,5-dichlorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-3-(3,5-DICHLORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.897348
• LogD (pH = 7.4): 3.5061998
• Log P: 3.835377
• Molar Refractivity: 89.0913 cm^3
• Polarizability: 35.207428 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%