4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid

C12H14FNO4 — CID 107452710

IUPAC4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4/c1-7(12(17)18-2)14-6-9-5-8(11(15)16)3-4-10(9)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyITYGBEKDTCIFQK-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.17
Rot. Bonds5

About 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid

4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid (PubChem CID 107452710) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
PubChem CID107452710
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(C)NCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H14FNO4/c1-7(12(17)18-2)14-6-9-5-8(11(15)16)3-4-10(9)13/h3-5,7,14H,6H2,1-2H3,(H,15,16)
InChIKeyITYGBEKDTCIFQK-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
methyl (2S)-2-[(4-chloro-2-fluorophenyl)methylamino]propanoate
CID 104979957
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[(1-methoxypropan-2-ylamino)methyl]benzamide
CID 43199134
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid (CID 107452710) is 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid is COC(=O)C(C)NCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid?
The InChIKey is ITYGBEKDTCIFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-7(12(17)18-2)14-6-9-5-8(11(15)16)3-4-10(9)13/h3-5,7,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid?
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 107452710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).