[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

C20H24N2O3 — CID 8880362

IUPAC[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)17-8-6-16(7-9-17)12-18(13-21)20(24)25-15(3)19(23)22-10-4-5-11-22/h6-9,12,14-15H,4-5,10-11H2,1-3H3/b18-12+/t15-/m0/s1
InChIKeyCIUKLAAKLWAPQF-BRFSQIRFSA-N
MW340.42 g/mol
LogP3.27
Rot. Bonds5

About [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate

[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 8880362) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID8880362
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-14(2)17-8-6-16(7-9-17)12-18(13-21)20(24)25-15(3)19(23)22-10-4-5-11-22/h6-9,12,14-15H,4-5,10-11H2,1-3H3/b18-12+/t15-/m0/s1
InChIKeyCIUKLAAKLWAPQF-BRFSQIRFSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739643
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739504
[(2R)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739486
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8739533
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580785
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558198
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 8880362) is [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCCC2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is CIUKLAAKLWAPQF-BRFSQIRFSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(2)17-8-6-16(7-9-17)12-18(13-21)20(24)25-15(3)19(23)22-10-4-5-11-22/h6-9,12,14-15H,4-5,10-11H2,1-3H3/b18-12+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate?
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 8880362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).