(2R,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

• ChemBase ID: 51799
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1[C@@H](C(=O)O)C[C@@H]2[C@H]1CCC2
• Canonical SMILES: OC(=O)[C@@H]1N[C@H]2[C@@H](C1)CCC2
• InChI: InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m1/s1
• InChIKey: OQHKEWIEKYQINX-FSDSQADBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2R,3aR,6aR)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
• Synonyms: (2α,3aα,6aα)-Octahydro-cyclopenta[b]pyrrole-2-carboxylic Acid; (1R,3S,5R)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid; cis, Endo-octahydrocyclopenta[b]pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 87679-21-8
• MDL Number: MFCD05863503
• PubChem SID: 162056562
• PubChem CID: 821222

CALCULATED PROPERTIES

• Acid pKa: 2.0049324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.728393
• LogD (pH = 7.4): -1.7283052
• Log P: -1.7282915
• Molar Refractivity: 39.6765 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Off-White to Light Tan Solid
• Melting Point: >180°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%