methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate

C13H25NO3S — CID 107913251

IUPACmethyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCC1CCCCN1C
InChIInChI=1S/C13H25NO3S/c1-11(10-13(15)17-3)18(16)9-7-12-6-4-5-8-14(12)2/h11-12H,4-10H2,1-3H3
InChIKeyHKRZOTHFIPYPAZ-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.56
Rot. Bonds6

About methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate

methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate (PubChem CID 107913251) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
PubChem CID107913251
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate
SMILESCOC(=O)CC(C)S(=O)CCC1CCCCN1C
InChIInChI=1S/C13H25NO3S/c1-11(10-13(15)17-3)18(16)9-7-12-6-4-5-8-14(12)2/h11-12H,4-10H2,1-3H3
InChIKeyHKRZOTHFIPYPAZ-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(1-methylpiperidin-2-yl)ethylamino]butanoate
CID 114283759
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913268
2-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoic acid
CID 107913266
methyl 3-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoate
CID 82891588
methyl 3-[2-(1-methylpiperidin-2-yl)ethylamino]propanoate
CID 60692147
methyl 4-methyl-2-[(1-methylpiperidin-2-yl)methylamino]pentanoate
CID 55100278
2-methyl-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propan-1-amine
CID 107914509
methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
CID 55099753
2-acetamido-3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]propanoic acid
CID 107913269
methyl 3-[ethyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]propanoate
CID 62026994
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate?
The IUPAC name of methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate (CID 107913251) is methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate.
What is the SMILES notation for methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate?
The canonical SMILES for methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate is COC(=O)CC(C)S(=O)CCC1CCCCN1C.
What is the InChIKey of methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate?
The InChIKey is HKRZOTHFIPYPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-11(10-13(15)17-3)18(16)9-7-12-6-4-5-8-14(12)2/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate?
methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate has a molecular weight of 275.41 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-methylpiperidin-2-yl)ethylsulfinyl]butanoate is sourced from PubChem (CID 107913251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).