ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate

C8H11NO3 — CID 54728774

IUPACethyl 3-hydroxy-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(O)ccn1C
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)7-6(10)4-5-9(7)2/h4-5,10H,3H2,1-2H3
InChIKeyCTDNNGUXOZYWKS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.91
Rot. Bonds2

About ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate

ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate (PubChem CID 54728774) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-1-methylpyrrole-2-carboxylate
PubChem CID54728774
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl 3-hydroxy-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(O)ccn1C
InChIInChI=1S/C8H11NO3/c1-3-12-8(11)7-6(10)4-5-9(7)2/h4-5,10H,3H2,1-2H3
InChIKeyCTDNNGUXOZYWKS-UHFFFAOYSA-N
XLogP0.91
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate (CID 54728774) is ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(O)ccn1C.
What is the InChIKey of ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate?
The InChIKey is CTDNNGUXOZYWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-12-8(11)7-6(10)4-5-9(7)2/h4-5,10H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate?
ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 54728774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).