tert-butyl (4aS,7aR)-6-oxo-octahydro-1H-cyclopenta[c]pyridine-2-carboxylate

• ChemBase ID: 309509
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C(=O)(N1C[C@H]2[C@H](CC(=O)C2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1C[C@H]2[C@@H](C1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-5-4-9-6-11(15)7-10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
• InChIKey: WUSRHFOXQKJMKP-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4aS,7aR)-6-oxo-octahydro-1H-cyclopenta[c]pyridine-2-carboxylate
• IUPAC Traditional name: tert-butyl (4aS,7aR)-6-oxo-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
• Synonyms: tert-butyl rac-(4aS,7aR)-6-oxooctahydro-2H-cyclopenta[c]pyridine-2-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3942977
• LogD (pH = 7.4): 1.3942977
• Log P: 1.3942977
• Molar Refractivity: 64.2909 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2