2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide

• ChemBase ID: 181999
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1(C(C1CC(=O)N)CC1(OCCO1)C)(C)C
• Canonical SMILES: NC(=O)CC1C(C1(C)C)CC1(C)OCCO1
• InChI: InChI=1S/C12H21NO3/c1-11(2)8(6-10(13)14)9(11)7-12(3)15-4-5-16-12/h8-9H,4-7H2,1-3H3,(H2,13,14)
• InChIKey: RBMKLNUHIGZRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide
• IUPAC Traditional name: 2-{2,2-dimethyl-3-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclopropyl}acetamide

Database IDs

• PubChem SID: 164237909
• PubChem CID: 3639917

CALCULATED PROPERTIES

• Acid pKa: 16.467072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5899482
• LogD (pH = 7.4): 0.5899501
• Log P: 0.58995014
• Molar Refractivity: 60.2377 cm^3
• Polarizability: 23.992323 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds