2,3-dimethyl 7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

• ChemBase ID: 241527
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: C1(C(C2NC1CC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1C2CCC(C1C(=O)OC)N2
• InChI: InChI=1S/C10H15NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h5-8,11H,3-4H2,1-2H3
• InChIKey: HLVPBIOZQSLXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl 7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-dimethyl 7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
• Synonyms: 2,3-dimethyl 7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

Database IDs

• MDL Number: MFCD22565877
• PubChem SID: 164297437
• PubChem CID: 13166887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2203712
• LogD (pH = 7.4): -1.7061899
• Log P: -0.21265733
• Molar Refractivity: 50.8258 cm^3
• Polarizability: 20.829937 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%