tert-butyl (3aS,7aR)-5-oxo-octahydro-1H-isoindole-2-carboxylate

• ChemBase ID: 309208
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: N1(C(=O)OC(C)(C)C)C[C@@H]2[C@H](C1)CCC(=O)C2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
• InChIKey: KEEXIHAGXWAFOF-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3aS,7aR)-5-oxo-octahydro-1H-isoindole-2-carboxylate
• IUPAC Traditional name: tert-butyl (3aS,7aR)-5-oxo-hexahydro-1H-isoindole-2-carboxylate
• Synonyms: tert-butyl rac-(3aS,7aR)-5-oxooctahydro-2H-isoindole-2-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4722514
• LogD (pH = 7.4): 1.4722514
• Log P: 1.4722514
• Molar Refractivity: 64.2139 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2