[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate

C13H16FNO4 — CID 35714241

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-11(16)7-18-12(17)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyAUUOKXOEPGAYML-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.91
Rot. Bonds3

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 35714241) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID35714241
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCC(C)(C)OC(=O)COC(=O)c1ccc(F)cc1N
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-11(16)7-18-12(17)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyAUUOKXOEPGAYML-UHFFFAOYSA-N
XLogP1.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
2,2,2-trifluoroethoxymethyl 2-amino-4-fluorobenzoate
CID 106705802
ethyl 4-[2-(2-amino-4-fluorobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 27997902
tert-butyl 2-[(2-amino-4-fluorophenyl)methylsulfonyl]acetate
CID 116687271
2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2480657
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
CID 27998134
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864568
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 6-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylate
CID 22943468
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 9477531

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 35714241) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate is CC(C)(C)OC(=O)COC(=O)c1ccc(F)cc1N.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is AUUOKXOEPGAYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-11(16)7-18-12(17)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 269.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 35714241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).