tert-butyl N-(7-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

• ChemBase ID: 276597
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: [N+](=O)(c1cc2c(C(NC(=O)OC(C)(C)C)CCN2)cc1)[O-]
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCNc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C14H19N3O4/c1-14(2,3)21-13(18)16-11-6-7-15-12-8-9(17(19)20)4-5-10(11)12/h4-5,8,11,15H,6-7H2,1-3H3,(H,16,18)
• InChIKey: YWKRCQVAIANCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(7-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(7-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• Synonyms: tert-butyl N-(7-nitro-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

Database IDs

• MDL Number: MFCD19382237
• PubChem SID: 164332507
• PubChem CID: 54594254

CALCULATED PROPERTIES

• Acid pKa: 13.521474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9515952
• LogD (pH = 7.4): 1.9520695
• Log P: 1.9520758
• Molar Refractivity: 79.4895 cm^3
• Polarizability: 29.292463 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.682

Product Information

• Purity: 95%