(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid

C11H13NO4 — CID 170873385

IUPAC(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESCOC(=O)c1cc(/C=C(\C)C(=O)O)cn1C
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)4-8-5-9(11(15)16-3)12(2)6-8/h4-6H,1-3H3,(H,13,14)/b7-4+
InChIKeyGMJXYZUXBQMCCW-QPJJXVBHSA-N
MW223.23 g/mol
LogP1.30
Rot. Bonds3

About (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid

(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid (PubChem CID 170873385) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
PubChem CID170873385
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid
SMILESCOC(=O)c1cc(/C=C(\C)C(=O)O)cn1C
InChIInChI=1S/C11H13NO4/c1-7(10(13)14)4-8-5-9(11(15)16-3)12(2)6-8/h4-6H,1-3H3,(H,13,14)/b7-4+
InChIKeyGMJXYZUXBQMCCW-QPJJXVBHSA-N
XLogP1.30
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid (CID 170873385) is (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid is COC(=O)c1cc(/C=C(\C)C(=O)O)cn1C.
What is the InChIKey of (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid?
The InChIKey is GMJXYZUXBQMCCW-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(10(13)14)4-8-5-9(11(15)16-3)12(2)6-8/h4-6H,1-3H3,(H,13,14)/b7-4+.
What are the key properties of (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid?
(E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid has a molecular weight of 223.23 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxycarbonyl-1-methylpyrrol-3-yl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).