methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

C15H25NO3S — CID 107776393

IUPACmethyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)N2CCCC(C)C2)CC1
InChIInChI=1S/C15H25NO3S/c1-12-4-3-7-16(9-12)13(17)10-20-11-15(5-6-15)8-14(18)19-2/h12H,3-11H2,1-2H3
InChIKeyADIXLGUIWACMFE-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.32
Rot. Bonds6

About methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776393) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776393
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Namemethyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)N2CCCC(C)C2)CC1
InChIInChI=1S/C15H25NO3S/c1-12-4-3-7-16(9-12)13(17)10-20-11-15(5-6-15)8-14(18)19-2/h12H,3-11H2,1-2H3
InChIKeyADIXLGUIWACMFE-UHFFFAOYSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107776393) is methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)N2CCCC(C)C2)CC1.
What is the InChIKey of methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ADIXLGUIWACMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-12-4-3-7-16(9-12)13(17)10-20-11-15(5-6-15)8-14(18)19-2/h12H,3-11H2,1-2H3.
What are the key properties of methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 299.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).