methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate

C13H25NO4S — CID 64697016

IUPACmethyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
SMILESCCC1CCC(CN)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C13H25NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-9,14H2,1-2H3
InChIKeyXNAURTFCLIAOST-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.12
Rot. Bonds6

About methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate

methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate (PubChem CID 64697016) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
PubChem CID64697016
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
SMILESCCC1CCC(CN)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C13H25NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-9,14H2,1-2H3
InChIKeyXNAURTFCLIAOST-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-[(4-ethylcyclohexyl)methylsulfamoyl]butanoate
CID 61460268
Methyl 4-[2-(4-methylcyclohexyl)ethylsulfamoyl]butanoate
CID 64227491
Methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate
CID 64673773
Methyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
CID 64673980
Ethyl 2-(2-amino-5-propylcyclohexyl)sulfonylacetate
CID 64674190
Ethyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
CID 64674193
Methyl 2-(2-amino-5-ethylcyclohexyl)sulfonylacetate
CID 64674378
Methyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
CID 64674771
Methyl 2-(2-amino-5-methylcyclohexyl)sulfonylacetate
CID 64674773
Methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate
CID 64674958
Methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate
CID 64674964
Ethyl 2-(2-amino-5-propan-2-ylcyclohexyl)sulfonylacetate
CID 64674981

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate (CID 64697016) is methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate is CCC1CCC(CN)C(S(=O)(=O)CCC(=O)OC)C1.
What is the InChIKey of methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate?
The InChIKey is XNAURTFCLIAOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-3-10-4-5-11(9-14)12(8-10)19(16,17)7-6-13(15)18-2/h10-12H,3-9,14H2,1-2H3.
What are the key properties of methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate?
methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate has a molecular weight of 291.41 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate is sourced from PubChem (CID 64697016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).