3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid

C13H17FN2O3 — CID 107452238

IUPAC3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)16(7-12(15)17)6-10-5-9(13(18)19)3-4-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyHFZQETVHDWGKHY-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.22
Rot. Bonds6

About 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid

3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid (PubChem CID 107452238) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
PubChem CID107452238
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-8(2)16(7-12(15)17)6-10-5-9(13(18)19)3-4-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyHFZQETVHDWGKHY-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
CID 55148436
2-[(2-amino-5-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 79582552
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-propylbenzoic acid
CID 11745258
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
2-[(2-cyanophenyl)methyl-propan-2-ylamino]acetamide
CID 8559770
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
4-[(2R)-2-aminopropyl]-3-fluorobenzoic acid
CID 90925174

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid (CID 107452238) is 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid is CC(C)N(CC(N)=O)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is HFZQETVHDWGKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(2)16(7-12(15)17)6-10-5-9(13(18)19)3-4-11(10)14/h3-5,8H,6-7H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid?
3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).