1,4-dimethyl 2-[(propan-2-yl)amino]but-2-enedioate

• ChemBase ID: 82915
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N(/C(=C\C(=O)OC)/C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)/C=C(/C(=O)OC)\NC(C)C
• InChI: InChI=1S/C9H15NO4/c1-6(2)10-7(9(12)14-4)5-8(11)13-3/h5-6,10H,1-4H3
• InChIKey: LOBVHVXHSVFWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-[(propan-2-yl)amino]but-2-enedioate
• IUPAC Traditional name: 1,4-dimethyl 2-(isopropylamino)but-2-enedioate
• Synonyms: dimethyl 2-(isopropylamino)but-2-enedioate

Database IDs

• MDL Number: MFCD00728804
• PubChem SID: 162070034
• PubChem CID: 5709064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7676652
• LogD (pH = 7.4): 0.7676652
• Log P: 0.7676652
• Molar Refractivity: 51.7121 cm^3
• Polarizability: 19.80442 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true