ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate

C11H11NO4 — CID 58761202

IUPACethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1C(=O)C#CO
InChIInChI=1S/C11H11NO4/c1-3-16-11(15)9-7-12(2)6-8(9)10(14)4-5-13/h6-7,13H,3H2,1-2H3
InChIKeySEXAKBJAIYFZFL-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.72
Rot. Bonds3

About ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate

ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate (PubChem CID 58761202) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate
PubChem CID58761202
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(C)cc1C(=O)C#CO
InChIInChI=1S/C11H11NO4/c1-3-16-11(15)9-7-12(2)6-8(9)10(14)4-5-13/h6-7,13H,3H2,1-2H3
InChIKeySEXAKBJAIYFZFL-UHFFFAOYSA-N
XLogP0.72
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 1-(diethylamino)pyrrole-3,4-dicarboxylate
CID 101478665
ethyl 2,5-dibromo-4-propanoylbenzoate
CID 142541176
diethyl 1-cyclopropylpyrrole-3,4-dicarboxylate
CID 86258713
diethyl 2-amino-1-methylpyrrole-3,4-dicarboxylate
CID 578820
ethyl 1-methyl-4-[(4-methylsulfonylbenzoyl)amino]pyrrole-3-carboxylate
CID 166263240
ethyl 7-bromo-1,5-dimethylindole-3-carboxylate
CID 137376322
ethyl 1-methylpyrrole-3-carboxylate;hydrochloride
CID 141408299
ethyl 1,2,5-trimethylpyrrole-3-carboxylate
CID 2322899
ethyl 3-chloro-1-methyl-2-oxidopyrazol-2-ium-4-carboxylate
CID 155629698
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 2,3,7-tricyano-1H-pyrrolo[1,2-a]imidazole-6-carboxylate
CID 21200987
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate (CID 58761202) is ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate is CCOC(=O)c1cn(C)cc1C(=O)C#CO.
What is the InChIKey of ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate?
The InChIKey is SEXAKBJAIYFZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-16-11(15)9-7-12(2)6-8(9)10(14)4-5-13/h6-7,13H,3H2,1-2H3.
What are the key properties of ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate?
ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxyprop-2-ynoyl)-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 58761202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).