2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C12H15N3O5 — CID 83075644

IUPAC2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H15N3O5/c1-2-12(11(17)18)4-3-5-14(12)10(16)9-6-8(7-13-9)15(19)20/h6-7,13H,2-5H2,1H3,(H,17,18)
InChIKeyCLUANAAMGBQHBW-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.39
Rot. Bonds4

About 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 83075644) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID83075644
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H15N3O5/c1-2-12(11(17)18)4-3-5-14(12)10(16)9-6-8(7-13-9)15(19)20/h6-7,13H,2-5H2,1H3,(H,17,18)
InChIKeyCLUANAAMGBQHBW-UHFFFAOYSA-N
XLogP1.39
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

3-methyl-1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 63133663
2-ethyl-1-(5-nitrothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075571
2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306
2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
2-ethyl-1-(1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075548
2-ethyl-1-(2-hydroxy-5-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075957
2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83076066
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 83071015
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(1,3-dimethylpyrazole-4-carbonyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 102801358
1-(2-amino-5-methylbenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83070726
1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794312

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 83075644) is 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CLUANAAMGBQHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-12(11(17)18)4-3-5-14(12)10(16)9-6-8(7-13-9)15(19)20/h6-7,13H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).