ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate

C17H25NO7 — CID 616623

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(CO)c1CC(=O)OCC
InChIInChI=1S/C17H25NO7/c1-4-23-14(20)8-7-11-12(9-15(21)24-5-2)13(10-19)18-16(11)17(22)25-6-3/h18-19H,4-10H2,1-3H3
InChIKeyCRBOAISVAVUTNC-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.28
Rot. Bonds10

About ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate (PubChem CID 616623) has the molecular formula C17H25NO7 and a molecular weight of 355.39 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
PubChem CID616623
Molecular FormulaC17H25NO7
Molecular Weight355.39 g/mol
Exact Mass355.16
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCc1c(C(=O)OCC)[nH]c(CO)c1CC(=O)OCC
InChIInChI=1S/C17H25NO7/c1-4-23-14(20)8-7-11-12(9-15(21)24-5-2)13(10-19)18-16(11)17(22)25-6-3/h18-19H,4-10H2,1-3H3
InChIKeyCRBOAISVAVUTNC-UHFFFAOYSA-N
XLogP1.28
TPSA114.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate (CID 616623) is ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)CCc1c(C(=O)OCC)[nH]c(CO)c1CC(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CRBOAISVAVUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7/c1-4-23-14(20)8-7-11-12(9-15(21)24-5-2)13(10-19)18-16(11)17(22)25-6-3/h18-19H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-3-(3-ethoxy-3-oxopropyl)-5-(hydroxymethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 616623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).