2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid

C13H16ClN3O4 — CID 154769677

IUPAC2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCCn1cc(Cl)cc1C(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C13H16ClN3O4/c1-2-15-8-9(14)7-10(15)11(18)16-3-5-17(6-4-16)12(19)13(20)21/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyJYAVVISNSCFHLU-UHFFFAOYSA-N
MW313.74 g/mol
LogP0.53
Rot. Bonds2

About 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid

2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid (PubChem CID 154769677) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
PubChem CID154769677
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
SMILESCCn1cc(Cl)cc1C(=O)N1CCN(C(=O)C(=O)O)CC1
InChIInChI=1S/C13H16ClN3O4/c1-2-15-8-9(14)7-10(15)11(18)16-3-5-17(6-4-16)12(19)13(20)21/h7-8H,2-6H2,1H3,(H,20,21)
InChIKeyJYAVVISNSCFHLU-UHFFFAOYSA-N
XLogP0.53
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63721380
(4-chloro-1-ethylpyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62534647
(4-chloro-1-ethylpyrrol-2-yl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872324
(4-chloro-1-ethylpyrrol-2-yl)-(3-cyclobutylpyrrolidin-1-yl)methanone
CID 166254720
(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
CID 43639746
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
(4R)-3-(4-chloro-1-ethylpyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144463
(2R,4R)-1-(4-chloro-1-ethylpyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79001014
1-(4-chloro-1-propylpyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 63032165
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
CID 43639494
(4-amino-1-ethylpyrrol-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774779
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-chloro-1-ethylpyrrol-2-yl)methanone
CID 80504285

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid (CID 154769677) is 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid is CCn1cc(Cl)cc1C(=O)N1CCN(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid?
The InChIKey is JYAVVISNSCFHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-15-8-9(14)7-10(15)11(18)16-3-5-17(6-4-16)12(19)13(20)21/h7-8H,2-6H2,1H3,(H,20,21).
What are the key properties of 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid?
2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid has a molecular weight of 313.74 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-1-ethylpyrrole-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 154769677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).