tert-butyl (3R)-3-[(3-bromophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805735
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C[C@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-8-7-18-14(11-19)10-12-5-4-6-13(17)9-12/h4-6,9,14,18H,7-8,10-11H2,1-3H3/t14-/m1/s1
• InChIKey: UFVKIUSXIUNMGH-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3748076
• LogD (pH = 7.4): 3.0174055
• Log P: 3.3960402
• Molar Refractivity: 87.1045 cm^3
• Polarizability: 34.18708 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%