tert-butyl (3S)-3-(3,4-dichlorophenyl)piperazine-1-carboxylate

• ChemBase ID: 805548
• Molecular Formular: C15H20Cl2N2O2
• Molecular Mass: 331.2375
• Monoisotopic Mass: 330.09018325
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCN[C@H](C1)c1ccc(c(c1)Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H20Cl2N2O2/c1-15(2,3)21-14(20)19-7-6-18-13(9-19)10-4-5-11(16)12(17)8-10/h4-5,8,13,18H,6-7,9H2,1-3H3/t13-/m1/s1
• InChIKey: ADEHFOWFGHHJGT-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(3,4-dichlorophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(3,4-dichlorophenyl)piperazine-1-carboxylate
• Synonyms: (S)-3-(3,4-DICHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1241681-54-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1306746
• LogD (pH = 7.4): 3.4261165
• Log P: 3.5467157
• Molar Refractivity: 84.3363 cm^3
• Polarizability: 33.399395 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%