2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid

C12H17NO4 — CID 22334966

IUPAC2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid
SMILESCCOC(=O)c1c(C)cn(CC)c1CC(=O)O
InChIInChI=1S/C12H17NO4/c1-4-13-7-8(3)11(12(16)17-5-2)9(13)6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyWXQCROCAAXKFLV-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.62
Rot. Bonds5

About 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid

2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid (PubChem CID 22334966) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid
PubChem CID22334966
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid
SMILESCCOC(=O)c1c(C)cn(CC)c1CC(=O)O
InChIInChI=1S/C12H17NO4/c1-4-13-7-8(3)11(12(16)17-5-2)9(13)6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15)
InChIKeyWXQCROCAAXKFLV-UHFFFAOYSA-N
XLogP1.62
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-ethoxycarbonyl-4,5-diethyl-1-methylpyrrol-2-yl)acetic acid
CID 67630683
ethyl 1-carbamoyl-2,4-dimethylpyrrole-3-carboxylate
CID 102414688
2-[2-(cycloheptylamino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53095976
2-[2-(3,4-dimethylanilino)-2-oxoethyl]-1-ethyl-4-methylpyrrole-3-carboxylic acid
CID 53096066
ethyl 4-amino-1,2-dimethylpyrrole-3-carboxylate
CID 69086572
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 154663343
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate
CID 68698718
ethyl 5-acetyloxy-1-ethylpyrrole-3-carboxylate
CID 121224080
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2,3,6-trimethylbenzoate
CID 13126297
2-(2-ethoxycarbonylimidazo[1,2-a]pyridin-3-yl)acetic acid
CID 134969291

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid (CID 22334966) is 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid is CCOC(=O)c1c(C)cn(CC)c1CC(=O)O.
What is the InChIKey of 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid?
The InChIKey is WXQCROCAAXKFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-13-7-8(3)11(12(16)17-5-2)9(13)6-10(14)15/h7H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid?
2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid has a molecular weight of 239.27 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-1-ethyl-4-methylpyrrol-2-yl)acetic acid is sourced from PubChem (CID 22334966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).