2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

C15H14FNO5 — CID 90820254

IUPAC2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2cccc(F)c21
InChIInChI=1S/C15H14FNO5/c1-15(2)11-7(4-3-5-8(11)16)12(20)10(13(15)21)14(22)17-6-9(18)19/h3-5,10H,6H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyYSDQALSNQMYGPY-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.69
Rot. Bonds3

About 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid

2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (PubChem CID 90820254) has the molecular formula C15H14FNO5 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
PubChem CID90820254
Molecular FormulaC15H14FNO5
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
SMILESCC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2cccc(F)c21
InChIInChI=1S/C15H14FNO5/c1-15(2)11-7(4-3-5-8(11)16)12(20)10(13(15)21)14(22)17-6-9(18)19/h3-5,10H,6H2,1-2H3,(H,17,22)(H,18,19)
InChIKeyYSDQALSNQMYGPY-UHFFFAOYSA-N
XLogP0.69
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluoro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 91166350
2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
CID 91372545
2-[(6-isocyano-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid
CID 91427286
2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
CID 91406065
2-[[2-(2-fluorophenyl)acetyl]amino]acetic acid
CID 16785853
tert-butyl 2-[[4,4-dimethyl-1,3-dioxo-6-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetate
CID 91345671
2-[(4,7-dichloro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 90694938
2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
CID 46206882
2-[(2-fluorophenyl)methylamino]acetic acid
CID 5005584
2-[[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 43465750
2-acetamidoacetic acid;1,2,3-trimethylbenzene
CID 67885063
2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]acetic acid
CID 110466030

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid (CID 90820254) is 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is CC1(C)C(=O)C(C(=O)NCC(=O)O)C(=O)c2cccc(F)c21.
What is the InChIKey of 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
The InChIKey is YSDQALSNQMYGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO5/c1-15(2)11-7(4-3-5-8(11)16)12(20)10(13(15)21)14(22)17-6-9(18)19/h3-5,10H,6H2,1-2H3,(H,17,22)(H,18,19).
What are the key properties of 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid?
2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid has a molecular weight of 307.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4,4-dimethyl-1,3-dioxonaphthalene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 90820254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).