2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate

C11H15NO3 — CID 2063889

IUPAC2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate
SMILESO=C([O-])c1ccoc1C[NH+]1CCCCC1
InChIInChI=1S/C11H15NO3/c13-11(14)9-4-7-15-10(9)8-12-5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,14)
InChIKeySOCSDZWHAFKJTN-UHFFFAOYSA-N
MW209.24 g/mol
LogP-0.79
Rot. Bonds3

About 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate

2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate (PubChem CID 2063889) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate.

Molecular Properties

Compound Name2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate
PubChem CID2063889
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate
SMILESO=C([O-])c1ccoc1C[NH+]1CCCCC1
InChIInChI=1S/C11H15NO3/c13-11(14)9-4-7-15-10(9)8-12-5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,14)
InChIKeySOCSDZWHAFKJTN-UHFFFAOYSA-N
XLogP-0.79
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate?
The IUPAC name of 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate (CID 2063889) is 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate.
What is the SMILES notation for 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate?
The canonical SMILES for 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate is O=C([O-])c1ccoc1C[NH+]1CCCCC1.
What is the InChIKey of 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate?
The InChIKey is SOCSDZWHAFKJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c13-11(14)9-4-7-15-10(9)8-12-5-2-1-3-6-12/h4,7H,1-3,5-6,8H2,(H,13,14).
What are the key properties of 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate?
2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate has a molecular weight of 209.24 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-1-ium-1-ylmethyl)furan-3-carboxylate is sourced from PubChem (CID 2063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).