1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

C12H15N3O5 — CID 43639675

IUPAC1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-2-13-7-8(15(19)20)6-10(13)11(16)14-5-3-4-9(14)12(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyJODVFSUGCNFXSG-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.11
Rot. Bonds4

About 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid

1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 43639675) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID43639675
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-2-13-7-8(15(19)20)6-10(13)11(16)14-5-3-4-9(14)12(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
InChIKeyJODVFSUGCNFXSG-UHFFFAOYSA-N
XLogP1.11
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.11
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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Related Compounds

2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
(1-ethyl-4-nitropyrrol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300193
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66061586
1-(4-bromo-1-ethylpyrrole-2-carbonyl)pyrrolidine-2-carboxamide
CID 43641316
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
1-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146675
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 43639675) is 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is CCn1cc([N+](=O)[O-])cc1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JODVFSUGCNFXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-13-7-8(15(19)20)6-10(13)11(16)14-5-3-4-9(14)12(17)18/h6-7,9H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid?
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43639675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).