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

• ChemBase ID: 61444
• Molecular Formular: C17H25N3O6S
• Molecular Mass: 399.4619
• Monoisotopic Mass: 399.14640654
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1NC1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C17H25N3O6S/c1-17(2,3)26-16(21)19-9-7-12(8-10-19)18-14-6-5-13(27(4,24)25)11-15(14)20(22)23/h5-6,11-12,18H,7-10H2,1-4H3
• InChIKey: IVVOVANOIYQKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-methanesulfonyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-methanesulfonyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• Synonyms: 4-[4-(Methylsulphonyl)-2-nitrophenyl]piperidine-4-amine, N1-BOCprotected; 1-Boc-4-[4-(methylsulfonyl)-2-nitrophenyl]-piperidin-4-amine

Database IDs

• CAS Number: 849035-91-2
• MDL Number: MFCD06245536
• PubChem SID: 162027185
• PubChem CID: 2761088

CALCULATED PROPERTIES

• Acid pKa: 12.700458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.803268
• LogD (pH = 7.4): 1.8032658
• Log P: 1.803268
• Molar Refractivity: 102.7316 cm^3
• Polarizability: 39.026768 Å^3
• Polar Surface Area: 121.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-158°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false