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

C14H18FNO4 — CID 107452538

IUPAC4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(NCc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H18FNO4/c1-8(2)12(14(19)20-3)16-7-10-6-9(13(17)18)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyKZDFFCDPWQQGDS-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.81
Rot. Bonds6

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

4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (PubChem CID 107452538) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
PubChem CID107452538
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
SMILESCOC(=O)C(NCc1cc(C(=O)O)ccc1F)C(C)C
InChIInChI=1S/C14H18FNO4/c1-8(2)12(14(19)20-3)16-7-10-6-9(13(17)18)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,17,18)
InChIKeyKZDFFCDPWQQGDS-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid with MolForge

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Related Compounds

4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
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
(2S)-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-3-methylbutanoic acid
CID 120510472
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
methyl (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
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
2-[(4-carbamoyl-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468217
methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid (CID 107452538) is 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is COC(=O)C(NCc1cc(C(=O)O)ccc1F)C(C)C.
What is the InChIKey of 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
The InChIKey is KZDFFCDPWQQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-8(2)12(14(19)20-3)16-7-10-6-9(13(17)18)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid?
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.81, 6 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-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 107452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).