3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate

C12H17NO4 — CID 11075524

IUPAC3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C12H17NO4/c1-4-6-17-12(15)13-8-10(7-9(13)3)11(14)16-5-2/h4,7,9H,1,5-6,8H2,2-3H3/t9-/m0/s1
InChIKeyQBEPEESQOVOWGP-VIFPVBQESA-N
MW239.27 g/mol
LogP1.50
Rot. Bonds4

About 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate

3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate (PubChem CID 11075524) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
PubChem CID11075524
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(C(=O)OCC)=C[C@@H]1C
InChIInChI=1S/C12H17NO4/c1-4-6-17-12(15)13-8-10(7-9(13)3)11(14)16-5-2/h4,7,9H,1,5-6,8H2,2-3H3/t9-/m0/s1
InChIKeyQBEPEESQOVOWGP-VIFPVBQESA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate (CID 11075524) is 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate is C=CCOC(=O)N1CC(C(=O)OCC)=C[C@@H]1C.
What is the InChIKey of 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
The InChIKey is QBEPEESQOVOWGP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-6-17-12(15)13-8-10(7-9(13)3)11(14)16-5-2/h4,7,9H,1,5-6,8H2,2-3H3/t9-/m0/s1.
What are the key properties of 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate?
3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate is sourced from PubChem (CID 11075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).