methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate

C14H19FN2O4S — CID 120777942

IUPACmethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1F
InChIInChI=1S/C14H19FN2O4S/c1-14(8-16)5-6-17(9-14)22(19,20)10-3-4-11(12(15)7-10)13(18)21-2/h3-4,7H,5-6,8-9,16H2,1-2H3
InChIKeyPMQDWWREKDXMEY-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.97
Rot. Bonds4

About methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate (PubChem CID 120777942) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
PubChem CID120777942
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Namemethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1F
InChIInChI=1S/C14H19FN2O4S/c1-14(8-16)5-6-17(9-14)22(19,20)10-3-4-11(12(15)7-10)13(18)21-2/h3-4,7H,5-6,8-9,16H2,1-2H3
InChIKeyPMQDWWREKDXMEY-UHFFFAOYSA-N
XLogP0.97
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate (CID 120777942) is methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1F.
What is the InChIKey of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate?
The InChIKey is PMQDWWREKDXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-14(8-16)5-6-17(9-14)22(19,20)10-3-4-11(12(15)7-10)13(18)21-2/h3-4,7H,5-6,8-9,16H2,1-2H3.
What are the key properties of methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate?
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate has a molecular weight of 330.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate is sourced from PubChem (CID 120777942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).