4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid

C18H17N3O5 — CID 168545858

IUPAC4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C18H17N3O5/c1-10(7-14(22)23)17(24)11-3-5-13(6-4-11)21-9-12(8-19)15(20)16(21)18(25)26-2/h3-6,9-10H,7,20H2,1-2H3,(H,22,23)
InChIKeyXWKXXFSEDMJUGL-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.01
Rot. Bonds6

About 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid

4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid (PubChem CID 168545858) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
PubChem CID168545858
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)C(C)CC(=O)O)cc1
InChIInChI=1S/C18H17N3O5/c1-10(7-14(22)23)17(24)11-3-5-13(6-4-11)21-9-12(8-19)15(20)16(21)18(25)26-2/h3-6,9-10H,7,20H2,1-2H3,(H,22,23)
InChIKeyXWKXXFSEDMJUGL-UHFFFAOYSA-N
XLogP2.01
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-(4-pentan-3-ylphenyl)pyrrole-2-carboxylate
CID 168548050
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-4-cyano-1-(4-cyclopentyloxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546626
methyl 3-amino-1-[4-[(carbamoylamino)methyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168549359
methyl 3-amino-4-cyano-1-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168546865
methyl 3-amino-4-cyano-1-[4-[(4-fluorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546015
methyl 3-amino-4-cyano-1-(4-hexoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549638
methyl 3-amino-4-cyano-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168549271
methyl 3-amino-4-cyano-1-[4-(3-propan-2-yloxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546834
methyl 3-amino-4-cyano-1-[4-[3-(propan-2-ylcarbamoyl)pyrazol-1-yl]phenyl]pyrrole-2-carboxylate
CID 168548817
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid (CID 168545858) is 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc(C(=O)C(C)CC(=O)O)cc1.
What is the InChIKey of 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid?
The InChIKey is XWKXXFSEDMJUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-10(7-14(22)23)17(24)11-3-5-13(6-4-11)21-9-12(8-19)15(20)16(21)18(25)26-2/h3-6,9-10H,7,20H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid?
4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid has a molecular weight of 355.35 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 168545858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).