tert-butyl (3R)-3-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805899
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1ccc(c(c1)Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-7-6-19-12(10-20)8-11-4-5-13(17)14(18)9-11/h4-5,9,12,19H,6-8,10H2,1-3H3/t12-/m1/s1
• InChIKey: MVWPVLOCELUQNK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(3,4-DICHLORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8526874
• LogD (pH = 7.4): 3.4802651
• Log P: 3.835377
• Molar Refractivity: 89.0913 cm^3
• Polarizability: 35.23489 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%