1-(1-methylpiperidine-4-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 62265
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(C1)C(=O)O
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CC(C1)C(=O)O
• InChI: InChI=1S/C11H18N2O3/c1-12-4-2-8(3-5-12)10(14)13-6-9(7-13)11(15)16/h8-9H,2-7H2,1H3,(H,15,16)
• InChIKey: CEEXQSKCKYVGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidine-4-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpiperidine-4-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(1-Methyl-piperidine-4-carbonyl)-azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18381550
• PubChem SID: 162028004
• PubChem CID: 66509242

CALCULATED PROPERTIES

• Molar Refractivity: 58.8575 cm^3
• Polarizability: 22.83557 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9415507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3380957
• LogD (pH = 7.4): -3.3427699
• Log P: -3.3318164

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false