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

• ChemBase ID: 805572
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4/c1-17(2,3)23-16(20)19-9-8-18-13(11-19)12-6-7-14(21-4)15(10-12)22-5/h6-7,10,13,18H,8-9,11H2,1-5H3/t13-/m1/s1
• InChIKey: MXGUUGWFYDQXOI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5526731
• LogD (pH = 7.4): 1.8880327
• Log P: 2.023284
• Molar Refractivity: 87.6531 cm^3
• Polarizability: 34.64402 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%