methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate

C13H23NO3S — CID 114235832

IUPACmethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
SMILESCOC(=O)C(C)C(C)SCC(=O)N1CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(13(16)17-3)11(2)18-9-12(15)14-7-5-4-6-8-14/h10-11H,4-9H2,1-3H3
InChIKeyXAHNOYVALWIXCC-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.93
Rot. Bonds5

About methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate

methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate (PubChem CID 114235832) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
PubChem CID114235832
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Namemethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
SMILESCOC(=O)C(C)C(C)SCC(=O)N1CCCCC1
InChIInChI=1S/C13H23NO3S/c1-10(13(16)17-3)11(2)18-9-12(15)14-7-5-4-6-8-14/h10-11H,4-9H2,1-3H3
InChIKeyXAHNOYVALWIXCC-UHFFFAOYSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate?
The IUPAC name of methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate (CID 114235832) is methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate is COC(=O)C(C)C(C)SCC(=O)N1CCCCC1.
What is the InChIKey of methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate?
The InChIKey is XAHNOYVALWIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-10(13(16)17-3)11(2)18-9-12(15)14-7-5-4-6-8-14/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate?
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate has a molecular weight of 273.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate is sourced from PubChem (CID 114235832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).