ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate

C21H18N2O4 — CID 139260156

IUPACethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
SMILESCCOC(=O)[C@](C#N)(c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H18N2O4/c1-2-27-20(26)21(14-22,15-9-5-3-6-10-15)17-13-18(24)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,2,13H2,1H3/t17-,21-/m1/s1
InChIKeyRGRDXDSJVXZOGB-DYESRHJHSA-N
MW362.39 g/mol
LogP2.59
Rot. Bonds5

About ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate

ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate (PubChem CID 139260156) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
PubChem CID139260156
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate
SMILESCCOC(=O)[C@](C#N)(c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C21H18N2O4/c1-2-27-20(26)21(14-22,15-9-5-3-6-10-15)17-13-18(24)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,2,13H2,1H3/t17-,21-/m1/s1
InChIKeyRGRDXDSJVXZOGB-DYESRHJHSA-N
XLogP2.59
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-cyano-2-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
CID 139260179
ethyl (2S)-2-cyano-2-(4-methylphenyl)-2-[(3S)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 139260181
methyl (2R)-2-isocyano-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetate
CID 57341955
ethyl 2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]propanoate
CID 61498380
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-methylbutanal
CID 102257740
[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
methyl (2S)-2-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2-isocyano-2-phenylacetate
CID 139260195
ethyl 3-cyano-3-cyclohexyl-3-phenylpropanoate
CID 22718294
ethyl 3-cyano-2-hydroxy-2-phenylbut-3-enoate
CID 3640925
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
ethyl 4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 3709959

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate (CID 139260156) is ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate is CCOC(=O)[C@](C#N)(c1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate?
The InChIKey is RGRDXDSJVXZOGB-DYESRHJHSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-27-20(26)21(14-22,15-9-5-3-6-10-15)17-13-18(24)23(19(17)25)16-11-7-4-8-12-16/h3-12,17H,2,13H2,1H3/t17-,21-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate?
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate has a molecular weight of 362.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 139260156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).