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

• ChemBase ID: 805678
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1c(cccc1)C
• Canonical SMILES: O=C(N1CCNC[C@H]1Cc1ccccc1C)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-13-7-5-6-8-14(13)11-15-12-18-9-10-19(15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3/t15-/m1/s1
• InChIKey: ONEODBPETALDCN-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0055073
• LogD (pH = 7.4): 2.6861956
• Log P: 3.140709
• Molar Refractivity: 84.5229 cm^3
• Polarizability: 33.206623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%