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

• ChemBase ID: 805686
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-15-12-19(10-9-18-15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3/t15-/m0/s1
• InChIKey: CMOBAYCEXLJRNR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0459548
• LogD (pH = 7.4): 2.71422
• Log P: 3.140709
• Molar Refractivity: 84.5229 cm^3
• Polarizability: 33.206463 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%