2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid

C11H15NO4 — CID 7130686

IUPAC2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
SMILESCCOC(=O)c1cc(C)n(CC(=O)O)c1C
InChIInChI=1S/C11H15NO4/c1-4-16-11(15)9-5-7(2)12(8(9)3)6-10(13)14/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyFEPDGYZIZNYFGD-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.37
Rot. Bonds4

About 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid

2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid (PubChem CID 7130686) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
PubChem CID7130686
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
SMILESCCOC(=O)c1cc(C)n(CC(=O)O)c1C
InChIInChI=1S/C11H15NO4/c1-4-16-11(15)9-5-7(2)12(8(9)3)6-10(13)14/h5H,4,6H2,1-3H3,(H,13,14)
InChIKeyFEPDGYZIZNYFGD-UHFFFAOYSA-N
XLogP1.37
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
ethyl 2,5-dimethyl-1-[2-(4-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 8006583
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
ethyl 2,5-dimethyl-1-[2-(3-methylanilino)-2-oxoethyl]pyrrole-3-carboxylate
CID 9039178
2-(4-ethoxycarbonyl-6-methyl-2-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid
CID 122441506
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-(pyridine-2-carbonyl)hydrazinyl]ethyl]pyrrole-3-carboxylate
CID 9033538
ethyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9159152
ethyl 1-[2-[2-(4-tert-butylbenzoyl)hydrazinyl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 9327528
ethyl 2,5-dimethyl-1-[2-oxo-2-[2-oxo-2-(propan-2-ylcarbamoylamino)ethoxy]ethyl]pyrrole-3-carboxylate
CID 8979392
ethyl 1-[2-[[2-(ethoxycarbonylamino)-4-methylpentyl]amino]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 46432748

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid (CID 7130686) is 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid is CCOC(=O)c1cc(C)n(CC(=O)O)c1C.
What is the InChIKey of 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid?
The InChIKey is FEPDGYZIZNYFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-4-16-11(15)9-5-7(2)12(8(9)3)6-10(13)14/h5H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid?
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid has a molecular weight of 225.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 7130686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).