tert-butyl 5-formyl-2,3-dihydro-1H-isoindole-2-carboxylate

• ChemBase ID: 293165
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: O=C(N1Cc2c(cc(C=O)cc2)C1)OC(C)(C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-7-11-5-4-10(9-16)6-12(11)8-15/h4-6,9H,7-8H2,1-3H3
• InChIKey: JKJAWMQWNCXRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-formyl-2,3-dihydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-formyl-1,3-dihydroisoindole-2-carboxylate
• Synonyms: tert-Butyl 5-formylisoindoline-2-carboxylate

Database IDs

• CAS Number: 253801-15-9
• MDL Number: MFCD16620879
• PubChem SID: 180678696
• PubChem CID: 21250554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2785172
• LogD (pH = 7.4): 2.2785172
• Log P: 2.2785172
• Molar Refractivity: 69.4397 cm^3
• Polarizability: 26.28294 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%