methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate

C13H17FN2O4S — CID 119972305

IUPACmethyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)12-10(14)3-2-4-11(12)21(18,19)16-6-5-9(7-15)8-16/h2-4,9H,5-8,15H2,1H3
InChIKeyHGBWXIRSWIPVIZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.58
Rot. Bonds4

About methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate

methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate (PubChem CID 119972305) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
PubChem CID119972305
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(CN)C1
InChIInChI=1S/C13H17FN2O4S/c1-20-13(17)12-10(14)3-2-4-11(12)21(18,19)16-6-5-9(7-15)8-16/h2-4,9H,5-8,15H2,1H3
InChIKeyHGBWXIRSWIPVIZ-UHFFFAOYSA-N
XLogP0.58
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
CID 119992911
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 64598521
[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972182
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
[1-(2-fluoro-6-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708491
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030656
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972183
[1-(2-fluorophenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960772
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate?
The IUPAC name of methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate (CID 119972305) is methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate?
The canonical SMILES for methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate is COC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(CN)C1.
What is the InChIKey of methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate?
The InChIKey is HGBWXIRSWIPVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-20-13(17)12-10(14)3-2-4-11(12)21(18,19)16-6-5-9(7-15)8-16/h2-4,9H,5-8,15H2,1H3.
What are the key properties of methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate?
methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate has a molecular weight of 316.35 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate is sourced from PubChem (CID 119972305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).