2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid

C15H16N2O4 — CID 82877789

IUPAC2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CCOc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H16N2O4/c1-10-14(15(19)20)12(9-16-10)17-13(18)7-8-21-11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyJQVIHADWIXUAAB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.43
Rot. Bonds6

About 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid

2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid (PubChem CID 82877789) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid
PubChem CID82877789
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CCOc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H16N2O4/c1-10-14(15(19)20)12(9-16-10)17-13(18)7-8-21-11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyJQVIHADWIXUAAB-UHFFFAOYSA-N
XLogP2.43
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylphenyl)-3-phenoxypropanamide
CID 725619
2-methyl-4-[[2-(2-methylphenoxy)acetyl]amino]-1H-pyrrole-3-carboxylic acid
CID 82876118
N-(2-iodophenyl)-3-phenoxypropanamide
CID 26087738
2-methyl-4-(nonanoylamino)-1H-pyrrole-3-carboxylic acid
CID 82880759
N-(2-amino-4,5-dimethylphenyl)-3-phenoxypropanamide
CID 62098253
N-(2-aminophenyl)-3-phenoxypropanamide
CID 16790214
4-[[2-[acetyl(methyl)amino]acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880580
N-(4-amino-2,5-dimethylphenyl)-3-phenoxypropanamide
CID 54521750
N-[2-(1-hydroxyethyl)phenyl]-3-phenoxypropanamide
CID 43508522
3-methyl-5-(3-phenoxypropanoylamino)thiophene-2-carboxylic acid
CID 29047411
3-(4-fluorophenoxy)-N-(2-methylsulfanylphenyl)propanamide
CID 31891666
3-phenoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19168027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid (CID 82877789) is 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)CCOc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid?
The InChIKey is JQVIHADWIXUAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10-14(15(19)20)12(9-16-10)17-13(18)7-8-21-11-5-3-2-4-6-11/h2-6,9,16H,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid?
2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenoxypropanoylamino)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82877789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).