ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate

C11H17NO4 — CID 139592965

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CCC=N1
InChIInChI=1S/C11H17NO4/c1-3-15-9(13)8-11(6-5-7-12-11)10(14)16-4-2/h7H,3-6,8H2,1-2H3
InChIKeyNVVVLCJXQJYCDM-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.11
Rot. Bonds5

About ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate (PubChem CID 139592965) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate
PubChem CID139592965
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CCC=N1
InChIInChI=1S/C11H17NO4/c1-3-15-9(13)8-11(6-5-7-12-11)10(14)16-4-2/h7H,3-6,8H2,1-2H3
InChIKeyNVVVLCJXQJYCDM-UHFFFAOYSA-N
XLogP1.11
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate (CID 139592965) is ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate is CCOC(=O)CC1(C(=O)OCC)CCC=N1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is NVVVLCJXQJYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-3-15-9(13)8-11(6-5-7-12-11)10(14)16-4-2/h7H,3-6,8H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 139592965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).