1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid

C9H11NO4 — CID 84755749

IUPAC1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1CC(=O)O
InChIInChI=1S/C9H11NO4/c1-2-7-6(9(13)14)3-4-10(7)5-8(11)12/h3-4H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyASRRJYGXFTXIQG-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.83
Rot. Bonds4

About 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid

1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid (PubChem CID 84755749) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
PubChem CID84755749
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
SMILESCCc1c(C(=O)O)ccn1CC(=O)O
InChIInChI=1S/C9H11NO4/c1-2-7-6(9(13)14)3-4-10(7)5-8(11)12/h3-4H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyASRRJYGXFTXIQG-UHFFFAOYSA-N
XLogP0.83
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
2-Carboxy-3-pyridineacetic acid
CID 3080554
2,5-Dimethyl-1-[(pyridin-4-yl)methyl]-1H-pyrrole-3-carboxylic acid
CID 2736289
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 935740
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
2-methyl-1H-pyrrole-3-carboxylic acid
CID 255666
5-methyl-1H-pyrrole-3-carboxylic acid
CID 34179172
1-Methyl-2-pyrrolecarboxylic acid
CID 81453

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid (CID 84755749) is 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid is CCc1c(C(=O)O)ccn1CC(=O)O.
What is the InChIKey of 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid?
The InChIKey is ASRRJYGXFTXIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-2-7-6(9(13)14)3-4-10(7)5-8(11)12/h3-4H,2,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid?
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84755749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).