1-(dicyclopropylmethyl)azetidine-2-carboxylic acid

• ChemBase ID: 91384
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: N1(C(CC1)C(=O)O)C(C1CC1)C1CC1
• Canonical SMILES: OC(=O)C1CCN1C(C1CC1)C1CC1
• InChI: InChI=1S/C11H17NO2/c13-11(14)9-5-6-12(9)10(7-1-2-7)8-3-4-8/h7-10H,1-6H2,(H,13,14)
• InChIKey: ZFDYQTCPIYQMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dicyclopropylmethyl)azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-(dicyclopropylmethyl)azetidine-2-carboxylic acid
• Synonyms: 1-(Dicyclopropylmethyl)-2-azetidinecarboxylic acid

Database IDs

• MDL Number: MFCD06796386
• PubChem SID: 162078083
• PubChem CID: 44119706

CALCULATED PROPERTIES

• Acid pKa: 1.7251645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3413285
• LogD (pH = 7.4): -1.3414528
• Log P: -1.3412921
• Molar Refractivity: 52.2686 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant