2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid

C16H19NO4 — CID 138550487

IUPAC2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1cccc(CC(C(=O)O)N2CCCC2=O)c1
InChIInChI=1S/C16H19NO4/c1-2-9-21-13-6-3-5-12(10-13)11-14(16(19)20)17-8-4-7-15(17)18/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20)
InChIKeyYUKIQKGGMKHUQP-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.87
Rot. Bonds7

About 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid

2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid (PubChem CID 138550487) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid
PubChem CID138550487
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid
SMILESC=CCOc1cccc(CC(C(=O)O)N2CCCC2=O)c1
InChIInChI=1S/C16H19NO4/c1-2-9-21-13-6-3-5-12(10-13)11-14(16(19)20)17-8-4-7-15(17)18/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20)
InChIKeyYUKIQKGGMKHUQP-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.87
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

(2S)-3-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)propanoic acid
CID 138550489
benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
CID 138550186
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126
2-(2-oxopyrrolidin-1-yl)pent-4-enamide
CID 70440707
2-hydroxy-2-(3-prop-2-enoxyphenyl)acetic acid
CID 22346232
(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683824
1-prop-2-enoxy-3-prop-2-enylbenzene
CID 67362226
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(3-prop-2-enoxyphenyl)propanoic acid
CID 156638364
2-amino-2-(3-prop-2-enoxyphenyl)acetic acid
CID 22278592
1-[(3-chlorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidin-2-one
CID 91805545
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid (CID 138550487) is 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid is C=CCOc1cccc(CC(C(=O)O)N2CCCC2=O)c1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid?
The InChIKey is YUKIQKGGMKHUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-2-9-21-13-6-3-5-12(10-13)11-14(16(19)20)17-8-4-7-15(17)18/h2-3,5-6,10,14H,1,4,7-9,11H2,(H,19,20).
What are the key properties of 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid?
2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid is sourced from PubChem (CID 138550487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).