1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid

C13H16FNO4S — CID 102570853

IUPAC1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2cccc(F)c2)C1(CN)C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)
InChIKeyRGJJSLSYXBYDMD-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.76
Rot. Bonds5

About 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid (PubChem CID 102570853) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
PubChem CID102570853
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)C1C(c2cccc(F)c2)C1(CN)C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17)
InChIKeyRGJJSLSYXBYDMD-UHFFFAOYSA-N
XLogP0.76
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(aminomethyl)-2-(benzenesulfonyl)-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 102570888
(1R,2R,3R)-1-(ethoxymethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carbothioamide
CID 124857274
(1S,2R,3R)-2-(3-fluorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124744812
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
ethyl (1R,2R,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124746247
[(1S,2S,3R)-1-(aminomethyl)-2-(3-fluorophenyl)-3-methylsulfonylcyclopropyl]methanol
CID 124858186
(1S,2R,3R)-1-amino-2-(3-fluorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124857705
2-ethylsulfonyl-3-(3-fluorophenyl)-1-(methoxymethyl)cyclopropan-1-amine
CID 102570754
(1R,2R,3S)-2-(4-chlorophenyl)sulfonyl-3-(3-fluorophenyl)-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 124746559
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid (CID 102570853) is 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)C1C(c2cccc(F)c2)C1(CN)C(=O)O.
What is the InChIKey of 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is RGJJSLSYXBYDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-2-20(18,19)11-10(13(11,7-15)12(16)17)8-4-3-5-9(14)6-8/h3-6,10-11H,2,7,15H2,1H3,(H,16,17).
What are the key properties of 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-ethylsulfonyl-3-(3-fluorophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 102570853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).