(3aS,6aS)-1-methyl-octahydropyrrolo[2,3-c]pyrrole

• ChemBase ID: 309213
• Molecular Formular: C7H14N2
• Molecular Mass: 126.19946
• Monoisotopic Mass: 126.11569846
• SMILES: N1([C@H]2[C@@H](CC1)CNC2)C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C7H14N2/c1-9-3-2-6-4-8-5-7(6)9/h6-8H,2-5H2,1H3/t6-,7+/m0/s1
• InChIKey: PFZIWBWEHFZIMT-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-methyl-octahydropyrrolo[2,3-c]pyrrole
• IUPAC Traditional name: (3aS,6aS)-1-methyl-hexahydro-2H-pyrrolo[2,3-c]pyrrole
• Synonyms: rac-(3aS,6aS)-1-methyloctahydropyrrolo[3,4-b]pyrrole

Database IDs

• CAS Number: 877212-98-1
• MDL Number: MFCD10676759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8287232
• LogD (pH = 7.4): -3.2687643
• Log P: -0.22024141
• Molar Refractivity: 37.9639 cm^3
• Polarizability: 15.227027 Å^3
• Polar Surface Area: 15.27 Å^2