tert-butyl (2R)-2-[(2,5-dichlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805890
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(ccc(c1)Cl)Cl
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1cc(Cl)ccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-19-10-13(20)9-11-8-12(17)4-5-14(11)18/h4-5,8,13,19H,6-7,9-10H2,1-3H3/t13-/m1/s1
• InChIKey: CCROCBQDRFKXGW-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(2,5-dichlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-[(2,5-dichlorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-2-(2,5-DICHLORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7672173
• LogD (pH = 7.4): 3.4266543
• Log P: 3.835377
• Molar Refractivity: 89.0913 cm^3
• Polarizability: 35.204338 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%