tert-butyl (2aS,3aR,6aS,7aS)-decahydro-1H-azeto[2,3-f]isoindole-5-carboxylate

• ChemBase ID: 282832
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]2[C@@H](C1)C[C@@H]1NC[C@@H]1C2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C[C@@H]1[C@H](C2)NC1)OC(C)(C)C
• InChI: InChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)16-7-10-4-9-6-15-12(9)5-11(10)8-16/h9-12,15H,4-8H2,1-3H3/t9-,10-,11+,12-/m0/s1
• InChIKey: BMISVJFOVWERFO-YFKTTZPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2aS,3aR,6aS,7aS)-decahydro-1H-azeto[2,3-f]isoindole-5-carboxylate
• IUPAC Traditional name: tert-butyl (2aS,3aR,6aS,7aS)-decahydroazeto[2,3-f]isoindole-5-carboxylate
• Synonyms: tert-butyl (2aS,3aR,6aS,7aS)-decahydro-1H-azeto[2,3-f]isoindole-5-carboxylate

Database IDs

• MDL Number: MFCD20441699
• PubChem SID: 180668363
• PubChem CID: 54595545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.155778
• LogD (pH = 7.4): -1.7906426
• Log P: 1.0788772
• Molar Refractivity: 69.7143 cm^3
• Polarizability: 27.759907 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.636

Product Information

• Purity: 95%