2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate

C12H15NO5 — CID 23446376

IUPAC2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate
SMILESC=CCOC(=O)c1c[nH]c(C(=O)OCC)c1OC
InChIInChI=1S/C12H15NO5/c1-4-6-18-11(14)8-7-13-9(10(8)16-3)12(15)17-5-2/h4,7,13H,1,5-6H2,2-3H3
InChIKeyNJNPISVPJCOJEB-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.54
Rot. Bonds6

About 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate (PubChem CID 23446376) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate
PubChem CID23446376
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate
SMILESC=CCOC(=O)c1c[nH]c(C(=O)OCC)c1OC
InChIInChI=1S/C12H15NO5/c1-4-6-18-11(14)8-7-13-9(10(8)16-3)12(15)17-5-2/h4,7,13H,1,5-6H2,2-3H3
InChIKeyNJNPISVPJCOJEB-UHFFFAOYSA-N
XLogP1.54
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate (CID 23446376) is 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate is C=CCOC(=O)c1c[nH]c(C(=O)OCC)c1OC.
What is the InChIKey of 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is NJNPISVPJCOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-6-18-11(14)8-7-13-9(10(8)16-3)12(15)17-5-2/h4,7,13H,1,5-6H2,2-3H3.
What are the key properties of 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-prop-2-enyl 3-methoxy-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 23446376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).