4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid

C12H17ClN2O4 — CID 114226939

IUPAC4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)c1cc(Cl)cn1C)CC(=O)O
InChIInChI=1S/C12H17ClN2O4/c1-3-19-9(5-11(16)17)6-14-12(18)10-4-8(13)7-15(10)2/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZSCACAOAQRDNAA-UHFFFAOYSA-N
MW288.73 g/mol
LogP1.29
Rot. Bonds7

About 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid

4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid (PubChem CID 114226939) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid
PubChem CID114226939
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid
SMILESCCOC(CNC(=O)c1cc(Cl)cn1C)CC(=O)O
InChIInChI=1S/C12H17ClN2O4/c1-3-19-9(5-11(16)17)6-14-12(18)10-4-8(13)7-15(10)2/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyZSCACAOAQRDNAA-UHFFFAOYSA-N
XLogP1.29
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid with MolForge

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Related Compounds

2-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]butanoic acid
CID 65219976
N-(2-amino-2-phenylethyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 55177350
3-methoxy-4-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]butanoic acid
CID 103153124
2-[[2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465535
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
3-[(4-chloro-1-methylpyrrole-2-carbonyl)-ethylamino]butanoic acid
CID 55123329
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
N-(2-amino-2-ethylbutyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 81484909
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
3-ethoxy-4-[(4-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 114226921
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79246119

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid?
The IUPAC name of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid (CID 114226939) is 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid.
What is the SMILES notation for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid?
The canonical SMILES for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid is CCOC(CNC(=O)c1cc(Cl)cn1C)CC(=O)O.
What is the InChIKey of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid?
The InChIKey is ZSCACAOAQRDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-3-19-9(5-11(16)17)6-14-12(18)10-4-8(13)7-15(10)2/h4,7,9H,3,5-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid?
4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid has a molecular weight of 288.73 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-3-ethoxybutanoic acid is sourced from PubChem (CID 114226939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).