methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate

C19H27NO3S — CID 132557350

IUPACmethyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate
SMILESCCC1(CCC(=O)OC)CCC(=O)N(CCSc2ccccc2)C1
InChIInChI=1S/C19H27NO3S/c1-3-19(12-10-18(22)23-2)11-9-17(21)20(15-19)13-14-24-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3
InChIKeyDKTVXBSFGKQKBB-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.75
Rot. Bonds8

About methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate

methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate (PubChem CID 132557350) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate
PubChem CID132557350
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Namemethyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate
SMILESCCC1(CCC(=O)OC)CCC(=O)N(CCSc2ccccc2)C1
InChIInChI=1S/C19H27NO3S/c1-3-19(12-10-18(22)23-2)11-9-17(21)20(15-19)13-14-24-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3
InChIKeyDKTVXBSFGKQKBB-UHFFFAOYSA-N
XLogP3.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate?
The IUPAC name of methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate (CID 132557350) is methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate is CCC1(CCC(=O)OC)CCC(=O)N(CCSc2ccccc2)C1.
What is the InChIKey of methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate?
The InChIKey is DKTVXBSFGKQKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-19(12-10-18(22)23-2)11-9-17(21)20(15-19)13-14-24-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3.
What are the key properties of methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate?
methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate has a molecular weight of 349.50 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethyl-6-oxo-1-(2-phenylsulfanylethyl)piperidin-3-yl]propanoate is sourced from PubChem (CID 132557350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).