tert-butyl (3S)-3-(3-bromophenyl)piperazine-1-carboxylate

• ChemBase ID: 805435
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-17-13(10-18)11-5-4-6-12(16)9-11/h4-6,9,13,17H,7-8,10H2,1-3H3/t13-/m1/s1
• InChIKey: GBSJUGQKOBCQRZ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(3-bromophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(3-bromophenyl)piperazine-1-carboxylate
• Synonyms: (S)-3-(3-BROMO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 1228559-57-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.542076
• LogD (pH = 7.4): 2.9432018
• Log P: 3.107379
• Molar Refractivity: 82.3495 cm^3
• Polarizability: 32.358055 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%