tert-butyl (3R)-3-[(2-bromophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805729
• Molecular Formular: C16H23BrN2O2
• Molecular Mass: 355.27002
• Monoisotopic Mass: 354.09428999
• SMILES: C1[C@H](NCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)Br
• Canonical SMILES: O=C(N1CCN[C@@H](C1)Cc1ccccc1Br)OC(C)(C)C
• InChI: InChI=1S/C16H23BrN2O2/c1-16(2,3)21-15(20)19-9-8-18-13(11-19)10-12-6-4-5-7-14(12)17/h4-7,13,18H,8-11H2,1-3H3/t13-/m1/s1
• InChIKey: SOPBFDKKMNHDCE-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-[(2-bromophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-[(2-bromophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (R)-3-(2-BROMO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4311866
• LogD (pH = 7.4): 3.0514548
• Log P: 3.3960402
• Molar Refractivity: 87.1045 cm^3
• Polarizability: 34.187786 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%