methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate

C13H16FNO4 — CID 47418207

IUPACmethyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)COC(C)C)c1
InChIInChI=1S/C13H16FNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyQORRCQVZIJSLJZ-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate

methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate (PubChem CID 47418207) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
PubChem CID47418207
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Namemethyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)COC(C)C)c1
InChIInChI=1S/C13H16FNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyQORRCQVZIJSLJZ-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 3-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoate;hydrochloride
CID 119278003
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
methyl 4-fluoro-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate;hydrochloride
CID 119702256
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
3-O-[2-(2,5-difluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860645
methyl 4-fluoro-3-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 86930911
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate (CID 47418207) is methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)COC(C)C)c1.
What is the InChIKey of methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
The InChIKey is QORRCQVZIJSLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-8(2)19-7-12(16)15-11-6-9(13(17)18-3)4-5-10(11)14/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate?
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate has a molecular weight of 269.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate is sourced from PubChem (CID 47418207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).