3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid

C11H9FO3 — CID 139765749

IUPAC3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1Cc2cc(F)ccc21
InChIInChI=1S/C11H9FO3/c12-7-1-2-8-6(3-7)4-9(8)10(13)5-11(14)15/h1-3,9H,4-5H2,(H,14,15)
InChIKeyMOCCFRBIUJUHIN-UHFFFAOYSA-N
MW208.19 g/mol
LogP1.51
Rot. Bonds3

About 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid

3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid (PubChem CID 139765749) has the molecular formula C11H9FO3 and a molecular weight of 208.19 g/mol. Its IUPAC name is 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid
PubChem CID139765749
Molecular FormulaC11H9FO3
Molecular Weight208.19 g/mol
Exact Mass208.05
IUPAC Name3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)C1Cc2cc(F)ccc21
InChIInChI=1S/C11H9FO3/c12-7-1-2-8-6(3-7)4-9(8)10(13)5-11(14)15/h1-3,9H,4-5H2,(H,14,15)
InChIKeyMOCCFRBIUJUHIN-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1R,1aR,6aR)-4-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125448964
2-(5-fluoro-2,3-dihydro-1H-inden-2-yl)acetic acid
CID 82401388
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propan-1-one
CID 83985409
(1S)-5-fluoro-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 55265005
2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
CID 91368656
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
3-[cyclopropyl-(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
CID 116532317
N-(5-fluoro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)pentanamide
CID 141128990
2-[(2S)-6-fluoro-3-oxo-1,2-dihydroinden-2-yl]acetic acid
CID 93492412
7-fluoro-1,1-dioxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
CID 116532381
3-methylbicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxylic acid
CID 105431846
3-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)propanoic acid
CID 83985117

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid (CID 139765749) is 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid is O=C(O)CC(=O)C1Cc2cc(F)ccc21.
What is the InChIKey of 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid?
The InChIKey is MOCCFRBIUJUHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO3/c12-7-1-2-8-6(3-7)4-9(8)10(13)5-11(14)15/h1-3,9H,4-5H2,(H,14,15).
What are the key properties of 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid?
3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid has a molecular weight of 208.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-oxopropanoic acid is sourced from PubChem (CID 139765749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).