(3aR,5S,6aS)-2-[(tert-butoxy)carbonyl]-octahydrocyclopenta[c]pyrrole-5-carboxylic acid

• ChemBase ID: 294537
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: O=C([C@@H]1C[C@H]2[C@@H](C1)CN(C2)C(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)C[C@@H](C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14/h8-10H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10+
• InChIKey: QGUILIYSENMTGT-OWUUHHOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6aS)-2-[(tert-butoxy)carbonyl]-octahydrocyclopenta[c]pyrrole-5-carboxylic acid
• IUPAC Traditional name: (3aR,5S,6aS)-2-(tert-butoxycarbonyl)-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
• Synonyms: (3aR,5r,6aS)-2-(tert-Butoxycarbonyl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid

Database IDs

• CAS Number: 442877-23-8
• MDL Number: MFCD21607795
• PubChem SID: 180680068
• PubChem CID: 25324785

CALCULATED PROPERTIES

• Acid pKa: 3.8868682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18871005
• LogD (pH = 7.4): -1.7906811
• Log P: 1.429645
• Molar Refractivity: 65.2114 cm^3
• Polarizability: 25.698845 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%