tert-butyl 2-methyl-octahydropyrrolo[2,3-c]pyrrole-5-carboxylate

• ChemBase ID: 253738
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)CC2C(NC(C2)C)C1
• Canonical SMILES: CC1NC2C(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4/h8-10,13H,5-7H2,1-4H3
• InChIKey: XWFWZDUHQMTADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methyl-octahydropyrrolo[2,3-c]pyrrole-5-carboxylate
• IUPAC Traditional name: tert-butyl 2-methyl-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
• Synonyms: tert-butyl 2-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carboxylate

Database IDs

• MDL Number: MFCD09040645
• PubChem SID: 164309648
• PubChem CID: 16228709

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.139631
• LogD (pH = 7.4): -1.8258163
• Log P: 1.0964787
• Molar Refractivity: 62.0831 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%