3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid

C13H16FNO4S — CID 107119372

IUPAC3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(16)17/h2-4,10H,5-8H2,1H3,(H,16,17)
InChIKeyWBVQIESBACMMHK-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.14
Rot. Bonds4

About 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 107119372) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
PubChem CID107119372
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(16)17/h2-4,10H,5-8H2,1H3,(H,16,17)
InChIKeyWBVQIESBACMMHK-UHFFFAOYSA-N
XLogP1.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzenecarboximidamide
CID 107117783
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
CID 104824404
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]pyrimidine-5-carboxylic acid
CID 102974194
(3S)-N-methyl-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 51598744
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-fluorobenzohydrazide
CID 107458448

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid (CID 107119372) is 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid is CN(Cc1cccc(C(=O)O)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is WBVQIESBACMMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-15(10-5-6-20(18,19)8-10)7-9-3-2-4-11(12(9)14)13(16)17/h2-4,10H,5-8H2,1H3,(H,16,17).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid?
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107119372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).