methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate

C15H22N2O4S — CID 120778026

IUPACmethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O4S/c1-15(10-16)6-7-17(11-15)22(19,20)9-12-4-3-5-13(8-12)14(18)21-2/h3-5,8H,6-7,9-11,16H2,1-2H3
InChIKeyYUYHRLRETUVDIX-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.97
Rot. Bonds5

About methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate

methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate (PubChem CID 120778026) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
PubChem CID120778026
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O4S/c1-15(10-16)6-7-17(11-15)22(19,20)9-12-4-3-5-13(8-12)14(18)21-2/h3-5,8H,6-7,9-11,16H2,1-2H3
InChIKeyYUYHRLRETUVDIX-UHFFFAOYSA-N
XLogP0.97
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777272
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
CID 120778304
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
CID 120777652
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoate;hydrochloride
CID 120777305
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate (CID 120778026) is methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is YUYHRLRETUVDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-15(10-16)6-7-17(11-15)22(19,20)9-12-4-3-5-13(8-12)14(18)21-2/h3-5,8H,6-7,9-11,16H2,1-2H3.
What are the key properties of methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 326.42 g/mol, XLogP of 0.97, 5 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]sulfonylmethyl]benzoate is sourced from PubChem (CID 120778026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).