ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate

C15H22N2O4S — CID 120778304

IUPACethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-14(18)12-5-4-6-13(9-12)22(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3
InChIKeyBQOJOQVVSNYXQF-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.22
Rot. Bonds5

About ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate

ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 120778304) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
PubChem CID120778304
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-14(18)12-5-4-6-13(9-12)22(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3
InChIKeyBQOJOQVVSNYXQF-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]propan-1-one
CID 120777902
1-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120777678
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120777681
3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120777989
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 120777512
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide
CID 120777392
methyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-5-fluorobenzoate
CID 120777652
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate (CID 120778304) is ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate is CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C)(CN)C2)c1.
What is the InChIKey of ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is BQOJOQVVSNYXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-14(18)12-5-4-6-13(9-12)22(19,20)17-8-7-15(2,10-16)11-17/h4-6,9H,3,7-8,10-11,16H2,1-2H3.
What are the key properties of ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate?
ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 120778304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).