tert-butyl 3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxylate

• ChemBase ID: 52624
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: C12CN(CC1(CCC2)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC12CCCC2CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-7-10-5-4-6-13(10,8-14)9-15/h10,15H,4-9H2,1-3H3
• InChIKey: BBMPPFABSXELKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• Synonyms: tert-Butyl 3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Database IDs

• MDL Number: MFCD15071384
• PubChem SID: 162057387
• PubChem CID: 46835703

CALCULATED PROPERTIES

• Acid pKa: 15.059662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3041302
• LogD (pH = 7.4): 1.3041302
• Log P: 1.3041302
• Molar Refractivity: 65.1443 cm^3
• Polarizability: 25.756233 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%