ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate

C13H23NO4S — CID 114236065

IUPACethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate
SMILESCCOC(=O)C(C)CS(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C13H23NO4S/c1-3-18-13(16)11(2)9-19(17)10-12(15)14-7-5-4-6-8-14/h11H,3-10H2,1-2H3
InChIKeyXYMKHGXNSZHMIB-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.95
Rot. Bonds6

About ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate

ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate (PubChem CID 114236065) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate
PubChem CID114236065
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate
SMILESCCOC(=O)C(C)CS(=O)CC(=O)N1CCCCC1
InChIInChI=1S/C13H23NO4S/c1-3-18-13(16)11(2)9-19(17)10-12(15)14-7-5-4-6-8-14/h11H,3-10H2,1-2H3
InChIKeyXYMKHGXNSZHMIB-UHFFFAOYSA-N
XLogP0.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-Ethoxy-3-oxopropyl)sulfanylethyl]piperidine-1-carboxylic acid
CID 54192119
Ethyl 4-(tert-butylsulfinylmethyl)piperidine-1-carboxylate
CID 58144146
4-(1-Ethoxycarbonyl-1-methyl-ethylsulfanyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 59253182
Tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)sulfanylpiperidine-1-carboxylate
CID 67309065
2-Methylpropyl 4-acetylsulfanylpiperidine-1-carboxylate
CID 87762138
Ethane;[1-(3-methylsulfonylpropanoyl)piperidin-4-yl] acetate
CID 176706779
Tert-butyl 3-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
CID 177337483
Tert-butyl 4-(2-ethoxy-2-oxoethyl)sulfanylpiperidine-1-carboxylate
CID 177337623
Ethyl 1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carboxylate
CID 43409430
Ethyl 1-(3-methylsulfonylpropanoyl)piperidine-4-carboxylate
CID 43431323
Ethyl 2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfanylacetate
CID 43793932
Ethyl 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetate
CID 52141258

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate?
The IUPAC name of ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate (CID 114236065) is ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate is CCOC(=O)C(C)CS(=O)CC(=O)N1CCCCC1.
What is the InChIKey of ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate?
The InChIKey is XYMKHGXNSZHMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-3-18-13(16)11(2)9-19(17)10-12(15)14-7-5-4-6-8-14/h11H,3-10H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate?
ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate has a molecular weight of 289.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfinylpropanoate is sourced from PubChem (CID 114236065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).