2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

C16H13FN2O5 — CID 57010308

IUPAC2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1F
InChIInChI=1S/C16H13FN2O5/c1-7(2)10(16(23)24)18-12(17)11(15(18)22)19-13(20)8-5-3-4-6-9(8)14(19)21/h3-6,10-12H,1H2,2H3,(H,23,24)
InChIKeyUOLUWGHRLOPTET-UHFFFAOYSA-N
MW332.29 g/mol
LogP0.82
Rot. Bonds4

About 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid

2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (PubChem CID 57010308) has the molecular formula C16H13FN2O5 and a molecular weight of 332.29 g/mol. Its IUPAC name is 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
PubChem CID57010308
Molecular FormulaC16H13FN2O5
Molecular Weight332.29 g/mol
Exact Mass332.08
IUPAC Name2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
SMILESC=C(C)C(C(=O)O)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1F
InChIInChI=1S/C16H13FN2O5/c1-7(2)10(16(23)24)18-12(17)11(15(18)22)19-13(20)8-5-3-4-6-9(8)14(19)21/h3-6,10-12H,1H2,2H3,(H,23,24)
InChIKeyUOLUWGHRLOPTET-UHFFFAOYSA-N
XLogP0.82
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-phthaloyl-L-glutamic acid
CID 160453
N-Phthaloylglycine
CID 20825
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
4-Phthalimidobutyric acid
CID 18411
3-Phthalimidopropionic acid
CID 76859
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
N-Phthaloyl-DL-methionine
CID 225946
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
Pht-Ala-OH
CID 720644

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The IUPAC name of 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid (CID 57010308) is 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The canonical SMILES for 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is C=C(C)C(C(=O)O)N1C(=O)C(N2C(=O)c3ccccc3C2=O)C1F.
What is the InChIKey of 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
The InChIKey is UOLUWGHRLOPTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O5/c1-7(2)10(16(23)24)18-12(17)11(15(18)22)19-13(20)8-5-3-4-6-9(8)14(19)21/h3-6,10-12H,1H2,2H3,(H,23,24).
What are the key properties of 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid?
2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid has a molecular weight of 332.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 57010308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).