tert-butyl N-(2,3-dihydro-1H-indol-3-ylmethyl)carbamate

• ChemBase ID: 255062
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1c2c(C(C1)CNC(=O)OC(C)(C)C)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNc2c1cccc2
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-9-10-8-15-12-7-5-4-6-11(10)12/h4-7,10,15H,8-9H2,1-3H3,(H,16,17)
• InChIKey: ZYDGETNTBBDROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,3-dihydro-1H-indol-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,3-dihydro-1H-indol-3-ylmethyl)carbamate
• Synonyms: tert-butyl 2,3-dihydro-1H-indol-3-ylmethylcarbamate

Database IDs

• CAS Number: 1000932-73-9
• MDL Number: MFCD09971405
• PubChem SID: 164310972
• PubChem CID: 42940682

CALCULATED PROPERTIES

• Acid pKa: 15.494419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8311316
• LogD (pH = 7.4): 1.8408536
• Log P: 1.840979
• Molar Refractivity: 72.3934 cm^3
• Polarizability: 27.369596 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%