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

C13H16FNO4 — CID 23023165

IUPAC3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMIRKJFHKYOINEZ-UHFFFAOYSA-N
MW269.27 g/mol
LogP2.55
Rot. Bonds3

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

3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 23023165) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID23023165
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyMIRKJFHKYOINEZ-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 23023165) is 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is MIRKJFHKYOINEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-13(2,3)19-12(18)15-7-9-5-4-8(11(16)17)6-10(9)14/h4-6H,7H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 269.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 23023165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).