1-tert-butyl 2-methyl 2,3-dihydro-1H-indole-1,2-dicarboxylate

• ChemBase ID: 77120
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C(Cc2ccccc12)C(=O)OC
• Canonical SMILES: COC(=O)C1Cc2c(N1C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-8,12H,9H2,1-4H3
• InChIKey: JWTYDRKOSWALHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl 2,3-dihydro-1H-indole-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl 2,3-dihydroindole-1,2-dicarboxylate
• Synonyms: 1-(tert-butyl) 2-methyl 1,2-indolinedicarboxylate; 1-tert-Butyl-2-methylindoline-1,2-dicarboxylate; Methyl indoline-2-carboxylate, N-BOC protected 97%

Database IDs

• CAS Number: 186704-03-0
• MDL Number: MFCD06200867
• PubChem SID: 162041994
• PubChem CID: 2794661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6239953
• LogD (pH = 7.4): 2.6239953
• Log P: 2.6239953
• Molar Refractivity: 73.3747 cm^3
• Polarizability: 28.844564 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%