methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate

C14H19FN2O4S — CID 120777652

IUPACmethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C14H19FN2O4S/c1-14(8-16)3-4-17(9-14)22(19,20)12-6-10(13(18)21-2)5-11(15)7-12/h5-7H,3-4,8-9,16H2,1-2H3
InChIKeyVEWHLHNXZHILGB-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.97
Rot. Bonds4

About methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate

methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate (PubChem CID 120777652) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
PubChem CID120777652
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Namemethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C14H19FN2O4S/c1-14(8-16)3-4-17(9-14)22(19,20)12-6-10(13(18)21-2)5-11(15)7-12/h5-7H,3-4,8-9,16H2,1-2H3
InChIKeyVEWHLHNXZHILGB-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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Related Compounds

methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 120778036
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120778035
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 120876944
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 120777902
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate?
The IUPAC name of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate (CID 120777652) is methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate?
The canonical SMILES for methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate is COC(=O)c1cc(F)cc(S(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate?
The InChIKey is VEWHLHNXZHILGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-14(8-16)3-4-17(9-14)22(19,20)12-6-10(13(18)21-2)5-11(15)7-12/h5-7H,3-4,8-9,16H2,1-2H3.
What are the key properties of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate?
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-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 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate is sourced from PubChem (CID 120777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).