1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate

C13H17NO6 — CID 123304090

IUPAC1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCC1
InChIInChI=1S/C13H17NO6/c1-2-19-11(17)13(7-3-4-8-13)12(18)20-14-9(15)5-6-10(14)16/h5-6,15-16H,2-4,7-8H2,1H3
InChIKeyJGSQNFLXGDCMDY-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.98
Rot. Bonds4

About 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate

1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate (PubChem CID 123304090) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate
PubChem CID123304090
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCC1
InChIInChI=1S/C13H17NO6/c1-2-19-11(17)13(7-3-4-8-13)12(18)20-14-9(15)5-6-10(14)16/h5-6,15-16H,2-4,7-8H2,1H3
InChIKeyJGSQNFLXGDCMDY-UHFFFAOYSA-N
XLogP0.98
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate?
The IUPAC name of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate (CID 123304090) is 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)On2c(O)ccc2O)CCCC1.
What is the InChIKey of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate?
The InChIKey is JGSQNFLXGDCMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-2-19-11(17)13(7-3-4-8-13)12(18)20-14-9(15)5-6-10(14)16/h5-6,15-16H,2-4,7-8H2,1H3.
What are the key properties of 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate?
1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate has a molecular weight of 283.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-(2,5-dihydroxypyrrol-1-yl) 1-O-ethyl cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 123304090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).