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

• ChemBase ID: 805800
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H28N2O2/c1-5-14-6-8-15(9-7-14)12-16-13-20(11-10-19-16)17(21)22-18(2,3)4/h6-9,16,19H,5,10-13H2,1-4H3/t16-/m0/s1
• InChIKey: ULRLHSZMLISSBY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4932544
• LogD (pH = 7.4): 3.1606371
• Log P: 3.5852776
• Molar Refractivity: 89.1239 cm^3
• Polarizability: 35.04895 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%