3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

Name: 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₂H₁₄N₂O₆ — CID 63146284

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

SMILESCCC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1

InChIInChI=1S/C12H14N2O6/c1-2-12(11(16)17)5-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17)

InChIKeyAIXLORILHFEHTF-UHFFFAOYSA-N

MW282.25 g/mol

LogP1.51

Rot. Bonds4

About 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63146284) has the molecular formula C₁₂H₁₄N₂O₆ and a molecular weight of 282.25 g/mol. Its IUPAC name is 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID	63146284
Molecular Formula	C₁₂H₁₄N₂O₆
Molecular Weight	282.25 g/mol
Exact Mass	282.09
IUPAC Name	3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILES	CCC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1
InChI	InChI=1S/C12H14N2O6/c1-2-12(11(16)17)5-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKey	AIXLORILHFEHTF-UHFFFAOYSA-N
XLogP	1.51
TPSA	113.89 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.25
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 63146284) is 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1.

What is the InChIKey of 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?

The InChIKey is AIXLORILHFEHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-2-12(11(16)17)5-6-13(7-12)10(15)8-3-4-9(20-8)14(18)19/h3-4H,2,5-7H2,1H3,(H,16,17).

What are the key properties of 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid?

3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-(5-nitrofuran-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63146284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 63146284 — identifiers, structure, computed properties (public domain)

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