tert-butyl 4-amino-4-(4-methanesulfonyl-2-nitrophenyl)piperidine-1-carboxylate

• ChemBase ID: 12299
• Molecular Formular: C17H25N3O6S
• Molecular Mass: 399.4619
• Monoisotopic Mass: 399.14640654
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)N
• Canonical SMILES: O=C(N1CCC(CC1)(N)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O6S/c1-16(2,3)26-15(21)19-9-7-17(18,8-10-19)13-6-5-12(27(4,24)25)11-14(13)20(22)23/h5-6,11H,7-10,18H2,1-4H3
• InChIKey: TZGQSNRENCNEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-(4-methanesulfonyl-2-nitrophenyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-(4-methanesulfonyl-2-nitrophenyl)piperidine-1-carboxylate
• Synonyms: 1-BOC-4-[4-(Methylsulfonyl)-2-nitrophenyl]-piperidin-4-amine

Database IDs

• MDL Number: MFCD04037965
• PubChem SID: 160975606
• PubChem CID: 4599086

CALCULATED PROPERTIES

• Log P: 0.73002696
• Molar Refractivity: 100.9008 cm^3
• Polarizability: 39.386375 Å^3
• Polar Surface Area: 135.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.663406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9336716
• LogD (pH = 7.4): -0.3116054

PROPERTIES

Physical Property

• Melting Point: 157-158°C

Safety Information

• TSCA Listed: false