[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C24H28N2O5 — CID 7992579

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)c1C
InChIInChI=1S/C24H28N2O5/c1-5-11-25-16(3)12-19(17(25)4)21(27)15-31-24(29)18-13-23(28)26(14-18)20-9-7-8-10-22(20)30-6-2/h5,7-10,12,18H,1,6,11,13-15H2,2-4H3/t18-/m0/s1
InChIKeyZQVIRAZHQQFMTR-SFHVURJKSA-N
MW424.50 g/mol
LogP3.47
Rot. Bonds9

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7992579) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7992579
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)c1C
InChIInChI=1S/C24H28N2O5/c1-5-11-25-16(3)12-19(17(25)4)21(27)15-31-24(29)18-13-23(28)26(14-18)20-9-7-8-10-22(20)30-6-2/h5,7-10,12,18H,1,6,11,13-15H2,2-4H3/t18-/m0/s1
InChIKeyZQVIRAZHQQFMTR-SFHVURJKSA-N
XLogP3.47
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466486
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553901
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004144
[2-(3-methylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171387
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545133
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725346
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580525
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7546244
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 24684772

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7992579) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZQVIRAZHQQFMTR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-5-11-25-16(3)12-19(17(25)4)21(27)15-31-24(29)18-13-23(28)26(14-18)20-9-7-8-10-22(20)30-6-2/h5,7-10,12,18H,1,6,11,13-15H2,2-4H3/t18-/m0/s1.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7992579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).