tert-butyl (2S)-2-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805895
• Molecular Formular: C16H22Cl2N2O2
• Molecular Mass: 345.26408
• Monoisotopic Mass: 344.10583331
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cccc1Cl)Cl
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1c(Cl)cccc1Cl)OC(C)(C)C
• InChI: InChI=1S/C16H22Cl2N2O2/c1-16(2,3)22-15(21)20-8-7-19-10-11(20)9-12-13(17)5-4-6-14(12)18/h4-6,11,19H,7-10H2,1-3H3/t11-/m0/s1
• InChIKey: RYBDHFSLRCFGMB-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(2,6-dichlorophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(2,6-DICHLORO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7970694
• LogD (pH = 7.4): 3.4459796
• Log P: 3.835377
• Molar Refractivity: 89.0913 cm^3
• Polarizability: 35.212322 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%