4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid

C14H19FN2O3 — CID 106699221

IUPAC4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
SMILESCC(C)CN(CC(N)=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)6-17(8-13(16)18)7-10-3-4-11(14(19)20)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyOYOHKSIPMVUOTE-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.47
Rot. Bonds7

About 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid

4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid (PubChem CID 106699221) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
PubChem CID106699221
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid
SMILESCC(C)CN(CC(N)=O)Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H19FN2O3/c1-9(2)6-17(8-13(16)18)7-10-3-4-11(14(19)20)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H2,16,18)(H,19,20)
InChIKeyOYOHKSIPMVUOTE-UHFFFAOYSA-N
XLogP1.47
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(2-ethylbutyl)amino]methyl]-2-fluorobenzoic acid
CID 106699154
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
2-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]acetamide
CID 54942559
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
2-fluoro-4-(propan-2-yloxymethyl)benzoic acid
CID 106698299
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
2-fluoro-4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480946
5-amino-N-(2-amino-2-oxoethyl)-2,4-difluoro-N-(2-methylpropyl)benzamide
CID 61109173
2-[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 132968617

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid (CID 106699221) is 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid is CC(C)CN(CC(N)=O)Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid?
The InChIKey is OYOHKSIPMVUOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(2)6-17(8-13(16)18)7-10-3-4-11(14(19)20)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H2,16,18)(H,19,20).
What are the key properties of 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid?
4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).