oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate

• ChemBase ID: 287959
• Molecular Formular: C14H23NO6
• Molecular Mass: 301.33552
• Monoisotopic Mass: 301.15253746
• SMILES: O=C([C@H]1NC[C@H]2[C@@H]1CCC2)OC(C)(C)C.O=C(O)C(=O)O
• Canonical SMILES: O=C([C@H]1NC[C@H]2[C@@H]1CCC2)OC(C)(C)C.OC(=O)C(=O)O
• InChI: InChI=1S/C12H21NO2.C2H2O4/c1-12(2,3)15-11(14)10-9-6-4-5-8(9)7-13-10;3-1(4)2(5)6/h8-10,13H,4-7H2,1-3H3;(H,3,4)(H,5,6)/t8-,9-,10-;/m0./s1
• InChIKey: ZCTXDLWZMFBZEV-PUBMXKGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• IUPAC Traditional name: oxalic acid tert-butyl (1S,3aR,6aS)-octahydrocyclopenta[c]pyrrole-1-carboxylate
• Synonyms: (1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate

Database IDs

• CAS Number: 907606-68-2
• MDL Number: MFCD22124391
• PubChem SID: 180673490
• PubChem CID: 67080120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.36102808
• LogD (pH = 7.4): 1.3305646
• Log P: 1.8135008
• Molar Refractivity: 58.381 cm^3
• Polarizability: 23.664925 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%