(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide

C20H22N2O4 — CID 22878875

IUPAC(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide
SMILESC/C=C/C=C/C(=O)C(=O)CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-2-3-5-12-17(23)18(24)14-22-13-8-11-16(22)20(26)21-19(25)15-9-6-4-7-10-15/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,21,25,26)/b3-2+,12-5+/t16-/m0/s1
InChIKeySFCZYAHTABWEJT-XFNVTOKTSA-N
MW354.41 g/mol
LogP1.68
Rot. Bonds7

About (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide

(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide (PubChem CID 22878875) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide
PubChem CID22878875
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide
SMILESC/C=C/C=C/C(=O)C(=O)CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-2-3-5-12-17(23)18(24)14-22-13-8-11-16(22)20(26)21-19(25)15-9-6-4-7-10-15/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,21,25,26)/b3-2+,12-5+/t16-/m0/s1
InChIKeySFCZYAHTABWEJT-XFNVTOKTSA-N
XLogP1.68
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzoyl-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 22878906
(2R)-N-benzoyl-1-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67620122
(2R)-N-benzoyl-1-[2-oxo-2-(4-pentylcyclohexyl)ethyl]pyrrolidine-2-carboxamide
CID 67619742
(2S)-N-benzoyl-1-[2-oxo-2-(2,3,4-trimethoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 22878879
(2R)-N-benzoyl-1-[2-[1-(4-chlorophenyl)cyclohexyl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 67619747
(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate
CID 22878877
(2S)-N-(2-hydroxy-2,2-diphenylacetyl)-1-phenacylpyrrolidine-2-carboxamide
CID 139629640
1-[2-(methylcarbamoylamino)-2-oxoethyl]-N-phenylpyrrolidine-2-carboxamide
CID 42948760
N-[2-[2-(hydroxymethyl)piperidin-1-yl]acetyl]benzamide
CID 60684983
1-(2-amino-2-methylpropyl)-N-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 70547398
N-methyl-1-(2-oxo-3-phenylpropyl)piperidine-2-carboxamide
CID 62036084
N-[2-[2-(hydroxymethyl)azepan-1-yl]acetyl]benzamide
CID 116637743

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide (CID 22878875) is (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide is C/C=C/C=C/C(=O)C(=O)CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1.
What is the InChIKey of (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide?
The InChIKey is SFCZYAHTABWEJT-XFNVTOKTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-3-5-12-17(23)18(24)14-22-13-8-11-16(22)20(26)21-19(25)15-9-6-4-7-10-15/h2-7,9-10,12,16H,8,11,13-14H2,1H3,(H,21,25,26)/b3-2+,12-5+/t16-/m0/s1.
What are the key properties of (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide?
(2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzoyl-1-[(4E,6E)-2,3-dioxoocta-4,6-dienyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 22878875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).