tert-butyl (3S)-3-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805776
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-18-14(12-19)11-13-5-7-15(21-4)8-6-13/h5-8,14,18H,9-12H2,1-4H3/t14-/m0/s1
• InChIKey: VUXYMGJOLSNENP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(4-methoxyphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-3-(4-METHOXY-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40115622
• LogD (pH = 7.4): 2.060696
• Log P: 2.4696164
• Molar Refractivity: 85.9449 cm^3
• Polarizability: 33.95786 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%