ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate

C23H22N2O5 — CID 139260179

IUPACethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H22N2O5/c1-4-30-22(28)23(14-24,16-7-5-15(2)6-8-16)19-13-20(26)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-12,19H,4,13H2,1-3H3/t19-,23-/m1/s1
InChIKeyHFEKUKMPYGSPMG-AUSIDOKSSA-N
MW406.44 g/mol
LogP2.91
Rot. Bonds6

About ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate

ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate (PubChem CID 139260179) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
PubChem CID139260179
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
SMILESCCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H22N2O5/c1-4-30-22(28)23(14-24,16-7-5-15(2)6-8-16)19-13-20(26)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-12,19H,4,13H2,1-3H3/t19-,23-/m1/s1
InChIKeyHFEKUKMPYGSPMG-AUSIDOKSSA-N
XLogP2.91
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 139260181
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
CID 139260156
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[dicyano-[1-[4-[2-(4-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21173283
N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23944435
methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
CID 57341955
N-butan-2-yl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23888636
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
4-methoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)benzamide
CID 23832270
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
[2-(4-methylphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171246
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 23860711

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate (CID 139260179) is ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate is CCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
The InChIKey is HFEKUKMPYGSPMG-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-4-30-22(28)23(14-24,16-7-5-15(2)6-8-16)19-13-20(26)25(21(19)27)17-9-11-18(29-3)12-10-17/h5-12,19H,4,13H2,1-3H3/t19-,23-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate?
ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate has a molecular weight of 406.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 139260179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).