(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

C12H15NO4 — CID 5376882

IUPAC(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c(C)c(/C=C/C(=O)O)c1C
InChIInChI=1S/C12H15NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/b6-5+
InChIKeyMMLQKGNQOPYPBE-AATRIKPKSA-N
MW237.25 g/mol
LogP1.91
Rot. Bonds4

About (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid

(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid (PubChem CID 5376882) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
PubChem CID5376882
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
SMILESCCOC(=O)c1[nH]c(C)c(/C=C/C(=O)O)c1C
InChIInChI=1S/C12H15NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/b6-5+
InChIKeyMMLQKGNQOPYPBE-AATRIKPKSA-N
XLogP1.91
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 44718597
CID 171535763
CID 171535763
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
diethyl 5-[(1Z,4Z)-5-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 45053183
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
ethyl 4-[3-(dimethylamino)prop-2-enoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68561273
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
(Z)-3-(2-ethoxycarbonyl-5-nitro-1H-indol-3-yl)prop-2-enoic acid
CID 98007479

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid (CID 5376882) is (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid is CCOC(=O)c1[nH]c(C)c(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
The InChIKey is MMLQKGNQOPYPBE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO4/c1-4-17-12(16)11-7(2)9(8(3)13-11)5-6-10(14)15/h5-6,13H,4H2,1-3H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid?
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid is sourced from PubChem (CID 5376882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).