pyrrolidin-3-yl oxane-4-carboxylate hydrochloride

• ChemBase ID: 45723
• Molecular Formular: C10H18ClNO3
• Molecular Mass: 235.70782
• Monoisotopic Mass: 235.09752112
• SMILES: C(=O)(OC1CCNC1)C1CCOCC1.Cl
• Canonical SMILES: O=C(C1CCOCC1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H17NO3.ClH/c12-10(8-2-5-13-6-3-8)14-9-1-4-11-7-9;/h8-9,11H,1-7H2;1H
• InChIKey: CYYDWMHOBUBYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl oxane-4-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl oxane-4-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinyl tetrahydro-2H-pyran-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559750
• PubChem SID: 162050486
• PubChem CID: 56829496

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.296068
• LogD (pH = 7.4): -2.664438
• Log P: -0.072647415
• Molar Refractivity: 51.4545 cm^3
• Polarizability: 20.703386 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false