ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate

C15H22N2O4S — CID 120711644

IUPACethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-8-4-5-13(17)10-16/h6-7,9,13H,3-5,8,10,16H2,1-2H3
InChIKeyINVAQAKUGZEMGJ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.28
Rot. Bonds5

About ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate

ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 120711644) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
PubChem CID120711644
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2CN)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-8-4-5-13(17)10-16/h6-7,9,13H,3-5,8,10,16H2,1-2H3
InChIKeyINVAQAKUGZEMGJ-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-methyl-3-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120712093
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 60973510
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
[1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312408
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
ethyl 3-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methylbenzoate
CID 120714029
[(2R)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124688201
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
[(2S)-1-(2,5-difluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124695565
3-(2-ethylpyrrolidin-1-yl)sulfonyl-4,5-dimethylbenzoic acid
CID 60973394

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate (CID 120711644) is ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate is CCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2CN)c1.
What is the InChIKey of ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is INVAQAKUGZEMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-8-4-5-13(17)10-16/h6-7,9,13H,3-5,8,10,16H2,1-2H3.
What are the key properties of ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 120711644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).