tert-butyl 1,3-dihydrospiro[indole-2,3'-pyrrolidine]-1'-carboxylate

• ChemBase ID: 290356
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: O=C(N1CC2(CC1)Nc1c(cccc1)C2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)Cc1c(N2)cccc1)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O2/c1-15(2,3)20-14(19)18-9-8-16(11-18)10-12-6-4-5-7-13(12)17-16/h4-7,17H,8-11H2,1-3H3
• InChIKey: WOICJXSOFFVKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,3-dihydrospiro[indole-2,3'-pyrrolidine]-1'-carboxylate
• IUPAC Traditional name: tert-butyl 1,3-dihydrospiro[indole-2,3'-pyrrolidine]-1'-carboxylate
• Synonyms: tert-Butyl spiro[indoline-2,3'-pyrrolidine]-1'-carboxylate

Database IDs

• CAS Number: 1255574-67-4
• PubChem SID: 180675887
• PubChem CID: 53217056

CALCULATED PROPERTIES

• Acid pKa: 18.87368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2739744
• LogD (pH = 7.4): 2.2766385
• Log P: 2.2766726
• Molar Refractivity: 79.7371 cm^3
• Polarizability: 30.324135 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%