methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate

C12H23NO4S — CID 64676150

IUPACmethyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
SMILESCCC1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C12H23NO4S/c1-3-9-4-5-10(13)11(8-9)18(15,16)7-6-12(14)17-2/h9-11H,3-8,13H2,1-2H3
InChIKeyRAIORYQAVFNQMW-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.87
Rot. Bonds5

About methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate

methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate (PubChem CID 64676150) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
PubChem CID64676150
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
SMILESCCC1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C12H23NO4S/c1-3-9-4-5-10(13)11(8-9)18(15,16)7-6-12(14)17-2/h9-11H,3-8,13H2,1-2H3
InChIKeyRAIORYQAVFNQMW-UHFFFAOYSA-N
XLogP0.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate (CID 64676150) is methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate is CCC1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1.
What is the InChIKey of methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate?
The InChIKey is RAIORYQAVFNQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-9-4-5-10(13)11(8-9)18(15,16)7-6-12(14)17-2/h9-11H,3-8,13H2,1-2H3.
What are the key properties of methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate has a molecular weight of 277.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 64676150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).