1-(2,2-diethoxyethyl)pyrrolidin-3-ol

• ChemBase ID: 241077
• Molecular Formular: C10H21NO3
• Molecular Mass: 203.27864
• Monoisotopic Mass: 203.15214354
• SMILES: N1(CC(OCC)OCC)CC(CC1)O
• Canonical SMILES: CCOC(CN1CCC(C1)O)OCC
• InChI: InChI=1S/C10H21NO3/c1-3-13-10(14-4-2)8-11-6-5-9(12)7-11/h9-10,12H,3-8H2,1-2H3
• InChIKey: RGYJGWMZZIZUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)pyrrolidin-3-ol
• Synonyms: 1-(2,2-diethoxyethyl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD18848493
• PubChem SID: 164296987
• PubChem CID: 63617329

CALCULATED PROPERTIES

• Acid pKa: 14.847046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3728244
• LogD (pH = 7.4): -0.6050082
• Log P: 0.39381227
• Molar Refractivity: 55.1688 cm^3
• Polarizability: 21.963943 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%