tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 51869
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: [N+](=O)(c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)NC1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H25N3O4/c1-12-5-6-15(20(22)23)14(11-12)18-13-7-9-19(10-8-13)16(21)24-17(2,3)4/h5-6,11,13,18H,7-10H2,1-4H3
• InChIKey: BRFYDXYPTLYVPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate; tert-Butyl 4-[(5-methyl-2-nitrophenyl)amino]-piperidine-1-carboxylate

Database IDs

• CAS Number: 950772-97-1
• MDL Number: MFCD16037242
• PubChem SID: 162056632
• PubChem CID: 51072028

CALCULATED PROPERTIES

• Acid pKa: 13.035532
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4763808
• LogD (pH = 7.4): 3.4763808
• Log P: 3.4763808
• Molar Refractivity: 93.7692 cm^3
• Polarizability: 34.719448 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C; 102-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%