tert-butyl (2S)-2-[(4-nitrophenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805833
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: [C@@H]1(CNCCN1C(=O)OC(C)(C)C)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCNC[C@@H]1Cc1ccc(cc1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-8-17-11-14(18)10-12-4-6-13(7-5-12)19(21)22/h4-7,14,17H,8-11H2,1-3H3/t14-/m0/s1
• InChIKey: KSQBAYJTFUFZQH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(4-nitrophenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-2-(4-NITRO-BENZYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49138072
• LogD (pH = 7.4): 2.1534379
• Log P: 2.5672717
• Molar Refractivity: 85.8022 cm^3
• Polarizability: 33.32999 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%