methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate

• ChemBase ID: 120896
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C11H15NO3/c1-14-11(13)10-5-4-9(15-10)8-12-6-2-3-7-12/h4-5H,2-3,6-8H2,1H3
• InChIKey: HDGDSGGAXRHUMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate
• Synonyms: methyl 5-(pyrrolidin-1-ylmethyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162215249
• PubChem CID: 805650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1828624
• LogD (pH = 7.4): 0.58344615
• Log P: 1.3041648
• Molar Refractivity: 56.4354 cm^3
• Polarizability: 21.645786 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true