pyrrolidin-3-ylmethyl furan-2-carboxylate hydrochloride

• ChemBase ID: 45623
• Molecular Formular: C10H14ClNO3
• Molecular Mass: 231.67606
• Monoisotopic Mass: 231.06622099
• SMILES: C(=O)(c1occc1)OCC1CNCC1.Cl
• Canonical SMILES: O=C(c1ccco1)OCC1CNCC1.Cl
• InChI: InChI=1S/C10H13NO3.ClH/c12-10(9-2-1-5-13-9)14-7-8-3-4-11-6-8;/h1-2,5,8,11H,3-4,6-7H2;1H
• InChIKey: RWKQNOAMDZFDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl furan-2-carboxylate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl furan-2-carboxylate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 2-furoate hydrochloride

Database IDs

• MDL Number: MFCD13559675
• PubChem SID: 162050386
• PubChem CID: 53409835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5021584
• LogD (pH = 7.4): -2.3953562
• Log P: 0.7383164
• Molar Refractivity: 50.7488 cm^3
• Polarizability: 19.816637 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false