2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

C13H15F2NO4 — CID 83410744

IUPAC2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYEIWNQKRGMOYKD-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.69
Rot. Bonds3

About 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 83410744) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID83410744
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyYEIWNQKRGMOYKD-UHFFFAOYSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(4-fluoro-3-methyl-1H-indol-5-yl)methyl]carbamate
CID 145002119
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[[5-(dimethoxymethyl)-2-fluorophenyl]methyl]carbamate
CID 20777475
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-[[2-fluoro-4-(3-oxopropyl)phenyl]methyl]carbamate
CID 59988320

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 83410744) is 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCc1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is YEIWNQKRGMOYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-6-7-4-5-8(14)9(10(7)15)11(17)18/h4-5H,6H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 287.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 83410744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).