[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate

C17H23NO4S — CID 96999263

IUPAC[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
SMILESCSc1ccc(O[C@H](C)C(=O)N2CCC(OC(C)=O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12(21-14-4-6-16(23-3)7-5-14)17(20)18-10-8-15(9-11-18)22-13(2)19/h4-7,12,15H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyDXBYPHIZJATFHD-GFCCVEGCSA-N
MW337.44 g/mol
LogP2.73
Rot. Bonds5

About [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate

[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate (PubChem CID 96999263) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
PubChem CID96999263
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate
SMILESCSc1ccc(O[C@H](C)C(=O)N2CCC(OC(C)=O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12(21-14-4-6-16(23-3)7-5-14)17(20)18-10-8-15(9-11-18)22-13(2)19/h4-7,12,15H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyDXBYPHIZJATFHD-GFCCVEGCSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119543670
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119635987
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119484203
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(4-methylphenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 3876890
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(4-iodophenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 171145256
N-cyclopropyl-2-(4-methylsulfanylphenoxy)propanamide
CID 78760023
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
[1-[(2S)-2-aminopropanoyl]piperidin-4-yl] acetate
CID 67663006
2-(4-bromophenoxy)-1-[4-(2,4-difluorophenoxy)piperidin-1-yl]propan-1-one
CID 112836343

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate (CID 96999263) is [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate is CSc1ccc(O[C@H](C)C(=O)N2CCC(OC(C)=O)CC2)cc1.
What is the InChIKey of [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate?
The InChIKey is DXBYPHIZJATFHD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(21-14-4-6-16(23-3)7-5-14)17(20)18-10-8-15(9-11-18)22-13(2)19/h4-7,12,15H,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate?
[1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate has a molecular weight of 337.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-(4-methylsulfanylphenoxy)propanoyl]piperidin-4-yl] acetate is sourced from PubChem (CID 96999263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).