ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

C16H20N2O8 — CID 102340354

IUPACethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CCN2CC(C(=O)OCC)=C(O)C2=O)C1
InChIInChI=1S/C16H20N2O8/c1-3-25-15(23)9-7-17(13(21)11(9)19)5-6-18-8-10(12(20)14(18)22)16(24)26-4-2/h19-20H,3-8H2,1-2H3
InChIKeyAOVBUCPHRZGSJE-UHFFFAOYSA-N
MW368.34 g/mol
LogP-0.58
Rot. Bonds7

About ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate

ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 102340354) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID102340354
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Nameethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(CCN2CC(C(=O)OCC)=C(O)C2=O)C1
InChIInChI=1S/C16H20N2O8/c1-3-25-15(23)9-7-17(13(21)11(9)19)5-6-18-8-10(12(20)14(18)22)16(24)26-4-2/h19-20H,3-8H2,1-2H3
InChIKeyAOVBUCPHRZGSJE-UHFFFAOYSA-N
XLogP-0.58
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate (CID 102340354) is ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N(CCN2CC(C(=O)OCC)=C(O)C2=O)C1.
What is the InChIKey of ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is AOVBUCPHRZGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c1-3-25-15(23)9-7-17(13(21)11(9)19)5-6-18-8-10(12(20)14(18)22)16(24)26-4-2/h19-20H,3-8H2,1-2H3.
What are the key properties of ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 368.34 g/mol, XLogP of -0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-ethoxycarbonyl-4-hydroxy-5-oxo-2H-pyrrol-1-yl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 102340354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).