methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride

C16H25ClN2O4S — CID 120777305

IUPACmethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)(CN)C2)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-7-13(15(19)22-4)8-14(12(11)2)23(20,21)18-6-5-16(3,9-17)10-18;/h7-8H,5-6,9-10,17H2,1-4H3;1H
InChIKeyFHHSUAIEOFPLFI-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.87
Rot. Bonds4

About methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride

methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride (PubChem CID 120777305) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
PubChem CID120777305
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)(CN)C2)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-11-7-13(15(19)22-4)8-14(12(11)2)23(20,21)18-6-5-16(3,9-17)10-18;/h7-8H,5-6,9-10,17H2,1-4H3;1H
InChIKeyFHHSUAIEOFPLFI-UHFFFAOYSA-N
XLogP1.87
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
CID 120777652
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 120778035
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 120778036
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
[1-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777233
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylate
CID 120876944
methyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-fluorobenzoate
CID 120777942
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
[1-(4-bromo-2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777197
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride (CID 120777305) is methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride is COC(=O)c1cc(C)c(C)c(S(=O)(=O)N2CCC(C)(CN)C2)c1.Cl.
What is the InChIKey of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride?
The InChIKey is FHHSUAIEOFPLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-11-7-13(15(19)22-4)8-14(12(11)2)23(20,21)18-6-5-16(3,9-17)10-18;/h7-8H,5-6,9-10,17H2,1-4H3;1H.
What are the key properties of methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride?
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.87, 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-4,5-dimethylbenzoate;hydrochloride is sourced from PubChem (CID 120777305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).