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

C22H20N2O4 — CID 135002592

IUPACethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C#N)(Cc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H20N2O4/c1-2-28-21(27)22(15-23,14-16-9-5-3-6-10-16)18-13-19(25)24(20(18)26)17-11-7-4-8-12-17/h3-12,18H,2,13-14H2,1H3/t18-,22-/m1/s1
InChIKeyFXDZFTKMPBBZQH-XMSQKQJNSA-N
MW376.41 g/mol
LogP2.88
Rot. Bonds6

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

ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate (PubChem CID 135002592) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate
PubChem CID135002592
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Nameethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@](C#N)(Cc1ccccc1)[C@@H]1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C22H20N2O4/c1-2-28-21(27)22(15-23,14-16-9-5-3-6-10-16)18-13-19(25)24(20(18)26)17-11-7-4-8-12-17/h3-12,18H,2,13-14H2,1H3/t18-,22-/m1/s1
InChIKeyFXDZFTKMPBBZQH-XMSQKQJNSA-N
XLogP2.88
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate (CID 135002592) is ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate is CCOC(=O)[C@@](C#N)(Cc1ccccc1)[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]-3-phenylpropanoate?
The InChIKey is FXDZFTKMPBBZQH-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-28-21(27)22(15-23,14-16-9-5-3-6-10-16)18-13-19(25)24(20(18)26)17-11-7-4-8-12-17/h3-12,18H,2,13-14H2,1H3/t18-,22-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate?
ethyl (2S)-2-cyano-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-3-phenylpropanoate has a molecular weight of 376.41 g/mol, XLogP of 2.88, 6 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]-3-phenylpropanoate is sourced from PubChem (CID 135002592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).