[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate

C11H15N2O5+ — CID 2375493

IUPAC[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
SMILESC[NH+]1CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3/p+1/t8-/m1/s1
InChIKeyFEXDCJWLPVHOLH-MRVPVSSYSA-O
MW255.25 g/mol
LogP0.02
Rot. Bonds3

About [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate

[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate (PubChem CID 2375493) has the molecular formula C11H15N2O5+ and a molecular weight of 255.25 g/mol. Its IUPAC name is [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
PubChem CID2375493
Molecular FormulaC11H15N2O5+
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate
SMILESC[NH+]1CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])o2)C1
InChIInChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3/p+1/t8-/m1/s1
InChIKeyFEXDCJWLPVHOLH-MRVPVSSYSA-O
XLogP0.02
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate (CID 2375493) is [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate is C[NH+]1CCC[C@@H](OC(=O)c2ccc([N+](=O)[O-])o2)C1.
What is the InChIKey of [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is FEXDCJWLPVHOLH-MRVPVSSYSA-O. The full InChI is InChI=1S/C11H14N2O5/c1-12-6-2-3-8(7-12)17-11(14)9-4-5-10(18-9)13(15)16/h4-5,8H,2-3,6-7H2,1H3/p+1/t8-/m1/s1.
What are the key properties of [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate?
[(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 255.25 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methylpiperidin-1-ium-3-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2375493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).