ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate

C11H19NO2 — CID 68549119

IUPACethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1CC=CC1
InChIInChI=1S/C11H19NO2/c1-4-14-11(13)10(9(2)3)12-7-5-6-8-12/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyYOYBGJNWDITRAY-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.45
Rot. Bonds4

About ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate

ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate (PubChem CID 68549119) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate
PubChem CID68549119
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N1CC=CC1
InChIInChI=1S/C11H19NO2/c1-4-14-11(13)10(9(2)3)12-7-5-6-8-12/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyYOYBGJNWDITRAY-UHFFFAOYSA-N
XLogP1.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate (CID 68549119) is ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate is CCOC(=O)C(C(C)C)N1CC=CC1.
What is the InChIKey of ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The InChIKey is YOYBGJNWDITRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-14-11(13)10(9(2)3)12-7-5-6-8-12/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate has a molecular weight of 197.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 68549119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).