5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride

• ChemBase ID: 11675
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: c1(c(c(oc1C(C)(C)C)C)C(=O)O)CN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1c(C)oc(c1CN1CCCC1)C(C)(C)C.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-10-12(14(17)18)11(9-16-7-5-6-8-16)13(19-10)15(2,3)4;/h5-9H2,1-4H3,(H,17,18);1H
• InChIKey: UENSHERLWNPHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-tert-butyl-2-methyl-4-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid hydrochloride
• Synonyms: 5-tert-Butyl-2-methyl-4-pyrrolidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD03198103
• PubChem SID: 160974982
• PubChem CID: 6603572

CALCULATED PROPERTIES

• Acid pKa: 3.6759725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04856565
• LogD (pH = 7.4): 0.047822777
• Log P: 0.052056603
• Molar Refractivity: 75.6044 cm^3
• Polarizability: 28.58796 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false