3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C13H16FNO4 — CID 165144923

IUPAC3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1c(C(=O)O)ccc(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C13H16FNO4/c1-7-8(11(16)17)5-6-9(10(7)14)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyLTBWPIPIKQBNOE-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.18
Rot. Bonds2

About 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 165144923) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID165144923
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCc1c(C(=O)O)ccc(NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C13H16FNO4/c1-7-8(11(16)17)5-6-9(10(7)14)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17)
InChIKeyLTBWPIPIKQBNOE-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 156860553
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-[3-(dimethylsulfamoyl)-2-fluoro-4-methylphenyl]carbamate
CID 162727302
tert-butyl N-(5-bromo-2,3-difluoro-4-methylphenyl)carbamate
CID 169077590
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
tert-butyl N-[2-chloro-4-(1-ethoxyethenyl)-3-fluorophenyl]carbamate
CID 164842667
tert-butyl N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622100
tert-butyl N-[4-(2-bromoacetyl)-2-chloro-3-fluorophenyl]carbamate
CID 164842730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 165144923) is 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is Cc1c(C(=O)O)ccc(NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is LTBWPIPIKQBNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7-8(11(16)17)5-6-9(10(7)14)15-12(18)19-13(2,3)4/h5-6H,1-4H3,(H,15,18)(H,16,17).
What are the key properties of 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 269.27 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 165144923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).