methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate

C13H16FNO3 — CID 144566925

IUPACmethyl 2-fluoro-6-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1cccc(F)c1C(=O)OC
InChIInChI=1S/C13H16FNO3/c1-4-8(2)12(16)15-10-7-5-6-9(14)11(10)13(17)18-3/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyCZKWYZIJCZVOPI-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate

methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate (PubChem CID 144566925) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(2-methylbutanoylamino)benzoate
PubChem CID144566925
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-fluoro-6-(2-methylbutanoylamino)benzoate
SMILESCCC(C)C(=O)Nc1cccc(F)c1C(=O)OC
InChIInChI=1S/C13H16FNO3/c1-4-8(2)12(16)15-10-7-5-6-9(14)11(10)13(17)18-3/h5-8H,4H2,1-3H3,(H,15,16)
InChIKeyCZKWYZIJCZVOPI-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butan-2-ylcarbamoylamino)-6-fluorobenzoic acid
CID 61187180
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
methyl 2-ethyl-6-(propan-2-ylcarbamoylamino)benzoate
CID 131843776
N-(2-amino-6-fluorophenyl)-2-methylbutanamide
CID 81314159
2-(2-aminopropanoylamino)-6-fluorobenzoic acid
CID 61156859
2-(2-chloropropanoylamino)-6-fluoro-N-propan-2-ylbenzamide
CID 176514590
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-fluoro-6-(3-methylpentanoylamino)benzoic acid
CID 114873617
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-6-fluorobenzoic acid
CID 61498833
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate?
The IUPAC name of methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate (CID 144566925) is methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate.
What is the SMILES notation for methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate?
The canonical SMILES for methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate is CCC(C)C(=O)Nc1cccc(F)c1C(=O)OC.
What is the InChIKey of methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate?
The InChIKey is CZKWYZIJCZVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-8(2)12(16)15-10-7-5-6-9(14)11(10)13(17)18-3/h5-8H,4H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate?
methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate has a molecular weight of 253.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(2-methylbutanoylamino)benzoate is sourced from PubChem (CID 144566925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).