ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate

C17H23NO3S — CID 11393087

IUPACethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate
SMILESCCOC(=O)CC(Sc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H23NO3S/c1-2-21-16(19)13-15(22-14-9-5-3-6-10-14)17(20)18-11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyNHSNYKJRNTVELC-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.11
Rot. Bonds6

About ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate

ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate (PubChem CID 11393087) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate
PubChem CID11393087
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate
SMILESCCOC(=O)CC(Sc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C17H23NO3S/c1-2-21-16(19)13-15(22-14-9-5-3-6-10-14)17(20)18-11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
InChIKeyNHSNYKJRNTVELC-UHFFFAOYSA-N
XLogP3.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
CID 11370253
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
ethyl 3-[1-(piperidine-1-carbonyl)pyrrol-2-yl]butanoate
CID 177425682
1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120952944
ethyl 3-(2-bromophenyl)-3-piperidin-1-ylpropanoate
CID 64539908
ethyl 3-(2-methoxyphenyl)-3-piperidin-1-ylpropanoate
CID 64542045

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate?
The IUPAC name of ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate (CID 11393087) is ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate.
What is the SMILES notation for ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate?
The canonical SMILES for ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate is CCOC(=O)CC(Sc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate?
The InChIKey is NHSNYKJRNTVELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-21-16(19)13-15(22-14-9-5-3-6-10-14)17(20)18-11-7-4-8-12-18/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3.
What are the key properties of ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate?
ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate has a molecular weight of 321.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 11393087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).