2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36273
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CCC1)C)(C)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-13(2)9(10(13)12(17)18)11(16)15-6-4-5-14(3)7-8-15/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: DQYGRMHIKHASHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-[(4-methyl-1,4-diazepan-1-yl)-carbonyl]cyclopropanecarboxylic acid; 2,2-dimethyl-3-(4-methyl-1,4-diazepane-1-carbonyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027563
• PubChem SID: 160999580
• PubChem CID: 25219949

CALCULATED PROPERTIES

• Acid pKa: 4.2959304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7914035
• LogD (pH = 7.4): -2.8594458
• Log P: -2.7792165
• Molar Refractivity: 67.8376 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-10914

Diastereomers