1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

C9H13NO4 — CID 154710578

IUPAC1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCCOC(=O)N1CCC=C1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-14-9(12)10-6-4-5-7(10)8(11)13-2/h5H,3-4,6H2,1-2H3
InChIKeyKASGILPTVRTNPD-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.91
Rot. Bonds2

About 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (PubChem CID 154710578) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
PubChem CID154710578
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCCOC(=O)N1CCC=C1C(=O)OC
InChIInChI=1S/C9H13NO4/c1-3-14-9(12)10-6-4-5-7(10)8(11)13-2/h5H,3-4,6H2,1-2H3
InChIKeyKASGILPTVRTNPD-UHFFFAOYSA-N
XLogP0.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (CID 154710578) is 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate is CCOC(=O)N1CCC=C1C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The InChIKey is KASGILPTVRTNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-3-14-9(12)10-6-4-5-7(10)8(11)13-2/h5H,3-4,6H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate has a molecular weight of 199.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate is sourced from PubChem (CID 154710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).