tert-butyl 3-amino-2,3-dihydro-1H-indole-1-carboxylate

• ChemBase ID: 799690
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1C(c2ccccc2N1C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(N1CC(c2c1cccc2)N)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-8-10(14)9-6-4-5-7-11(9)15/h4-7,10H,8,14H2,1-3H3
• InChIKey: ZYMMFTVNDRHTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-amino-2,3-dihydro-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-amino-2,3-dihydroindole-1-carboxylate
• Synonyms: 3-Amino-2,3-dihydro-indole-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 936829-23-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9799868
• LogD (pH = 7.4): 0.58551544
• Log P: 1.7622836
• Molar Refractivity: 65.6407 cm^3
• Polarizability: 25.89593 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true