(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide

C17H22N2O3 — CID 7256139

IUPAC(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C17H22N2O3/c1-4-9-22-15-7-5-14(6-8-15)18-17(21)13-10-16(20)19(11-13)12(2)3/h4-8,12-13H,1,9-11H2,2-3H3,(H,18,21)/t13-/m0/s1
InChIKeyCUYVUKNXPRMUFB-ZDUSSCGKSA-N
MW302.37 g/mol
LogP2.45
Rot. Bonds6

About (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide

(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 7256139) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID7256139
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1
InChIInChI=1S/C17H22N2O3/c1-4-9-22-15-7-5-14(6-8-15)18-17(21)13-10-16(20)19(11-13)12(2)3/h4-8,12-13H,1,9-11H2,2-3H3,(H,18,21)/t13-/m0/s1
InChIKeyCUYVUKNXPRMUFB-ZDUSSCGKSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(4-ethoxyphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 1092696
5-oxo-1-propan-2-yl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2951809
(3S)-N-(4-acetylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 1248305
(3S)-N-[4-[(2S)-butan-2-yl]phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400508
N-[4-(dimethylcarbamoyl)phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119798
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 9365166
(3R)-N-(4-bromo-3-methylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 796285
5-oxo-1-propan-2-yl-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17119734
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 50945076
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
1-(4-methoxyphenyl)sulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-4-carboxamide
CID 100655918
5-oxo-1-propan-2-yl-N-(1H-pyrazol-4-yl)pyrrolidine-3-carboxamide
CID 43429829

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide (CID 7256139) is (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide is C=CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C(C)C)C2)cc1.
What is the InChIKey of (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is CUYVUKNXPRMUFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-4-9-22-15-7-5-14(6-8-15)18-17(21)13-10-16(20)19(11-13)12(2)3/h4-8,12-13H,1,9-11H2,2-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide?
(3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-1-propan-2-yl-N-(4-prop-2-enoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 7256139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).