3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

C16H16Cl2N2O5 — CID 54691746

IUPAC3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)O)C1
InChIInChI=1S/C16H16Cl2N2O5/c1-19(7-9-2-3-11(17)12(18)6-9)15(24)10-8-20(5-4-13(21)22)16(25)14(10)23/h2-3,6,23H,4-5,7-8H2,1H3,(H,21,22)
InChIKeyWDLILMWEYKNMHO-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.08
Rot. Bonds6

About 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid

3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 54691746) has the molecular formula C16H16Cl2N2O5 and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID54691746
Molecular FormulaC16H16Cl2N2O5
Molecular Weight387.22 g/mol
Exact Mass386.04
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)O)C1
InChIInChI=1S/C16H16Cl2N2O5/c1-19(7-9-2-3-11(17)12(18)6-9)15(24)10-8-20(5-4-13(21)22)16(25)14(10)23/h2-3,6,23H,4-5,7-8H2,1H3,(H,21,22)
InChIKeyWDLILMWEYKNMHO-UHFFFAOYSA-N
XLogP2.08
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 54691746) is 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CCC(=O)O)C1.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is WDLILMWEYKNMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O5/c1-19(7-9-2-3-11(17)12(18)6-9)15(24)10-8-20(5-4-13(21)22)16(25)14(10)23/h2-3,6,23H,4-5,7-8H2,1H3,(H,21,22).
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 387.22 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 54691746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).