ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate

C20H25NO4 — CID 91133025

IUPACethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(Cc2ccccc2)ccn1CC(=O)OCC
InChIInChI=1S/C20H25NO4/c1-3-24-19(22)11-10-18-17(14-16-8-6-5-7-9-16)12-13-21(18)15-20(23)25-4-2/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyYZPVPGFCAVEVGY-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.14
Rot. Bonds9

About ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate

ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate (PubChem CID 91133025) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
PubChem CID91133025
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nameethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1c(Cc2ccccc2)ccn1CC(=O)OCC
InChIInChI=1S/C20H25NO4/c1-3-24-19(22)11-10-18-17(14-16-8-6-5-7-9-16)12-13-21(18)15-20(23)25-4-2/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3
InChIKeyYZPVPGFCAVEVGY-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
CID 134434153
ethyl 3-phenylpropanoate;propanal
CID 90891703
ethyl 2-phenylacetate
CID 7590
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[2-[(3-hydroxyphenyl)methyl]phenyl]propanoate
CID 59684927
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl (4S)-4-amino-5-phenylpentanoate
CID 46237823
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethyl 3-[2-phenylethyl(propanoyl)amino]propanoate
CID 20621418

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate (CID 91133025) is ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1c(Cc2ccccc2)ccn1CC(=O)OCC.
What is the InChIKey of ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
The InChIKey is YZPVPGFCAVEVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-24-19(22)11-10-18-17(14-16-8-6-5-7-9-16)12-13-21(18)15-20(23)25-4-2/h5-9,12-13H,3-4,10-11,14-15H2,1-2H3.
What are the key properties of ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate?
ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate has a molecular weight of 343.42 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 91133025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).