1-(pyrrolidine-2-carbonyl)azetidin-3-ol

• ChemBase ID: 50422
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1(C(=O)C2NCCC2)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)C1CCCN1
• InChI: InChI=1S/C8H14N2O2/c11-6-4-10(5-6)8(12)7-2-1-3-9-7/h6-7,9,11H,1-5H2
• InChIKey: WNVFOITUHIMMPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-2-carbonyl)azetidin-3-ol
• IUPAC Traditional name: 1-(pyrrolidine-2-carbonyl)azetidin-3-ol
• Synonyms: (3-Hydroxy-1-azetidinyl)(2-pyrrolidinyl)methanone

Database IDs

• MDL Number: MFCD13562993
• PubChem SID: 162055185
• PubChem CID: 55280126

CALCULATED PROPERTIES

• Acid pKa: 14.755688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4655533
• LogD (pH = 7.4): -3.6167667
• Log P: -1.2585918
• Molar Refractivity: 43.6734 cm^3
• Polarizability: 17.396523 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false