tert-butyl 4-amino-octahydrocyclopenta[c]pyrrole-2-carboxylate

• ChemBase ID: 272393
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(C1)CCC2N
• Canonical SMILES: NC1CCC2C1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-8-4-5-10(13)9(8)7-14/h8-10H,4-7,13H2,1-3H3
• InChIKey: VMUXGMBHACBHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
• Synonyms: tert-butyl 4-amino-octahydrocyclopenta[c]pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD06658364
• PubChem SID: 164328303
• PubChem CID: 42614523

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2650936
• LogD (pH = 7.4): -1.7417476
• Log P: 0.7548569
• Molar Refractivity: 62.1997 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.719

Product Information

• Purity: 95%