[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C17H22BrNO3S — CID 2343515

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C17H22BrNO3S/c1-12-4-3-7-19(9-12)16(20)10-22-17(21)11-23-15-6-5-14(18)8-13(15)2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyAIWRUTMHORGZOG-GFCCVEGCSA-N
MW400.34 g/mol
LogP3.65
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2343515) has the molecular formula C17H22BrNO3S and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2343515
Molecular FormulaC17H22BrNO3S
Molecular Weight400.34 g/mol
Exact Mass399.05
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCC[C@@H](C)C1
InChIInChI=1S/C17H22BrNO3S/c1-12-4-3-7-19(9-12)16(20)10-22-17(21)11-23-15-6-5-14(18)8-13(15)2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m1/s1
InChIKeyAIWRUTMHORGZOG-GFCCVEGCSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 8899345
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2344714
[2-(Cyclopentylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 5092679
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 7788748
Ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]oxyacetyl]piperazine-1-carboxylate
CID 16540015
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2406441
Ethyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-4-carboxylate
CID 4061459
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4374017
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 2343724
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
Tert-butyl 4-(2-{[4-bromo-2-(trifluoromethyl)phenyl]sulfanyl}ethyl)piperidine-1-carboxylate
CID 117899583
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 2390218

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2343515) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCC[C@@H](C)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is AIWRUTMHORGZOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22BrNO3S/c1-12-4-3-7-19(9-12)16(20)10-22-17(21)11-23-15-6-5-14(18)8-13(15)2/h5-6,8,12H,3-4,7,9-11H2,1-2H3/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 400.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2343515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).