ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate

C19H25NO5S — CID 8899345

IUPACethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1
InChIInChI=1S/C19H25NO5S/c1-3-24-19(23)15-8-10-20(11-9-15)17(21)12-25-18(22)13-26-16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3
InChIKeyIDRJHSYTAUXATE-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.43
Rot. Bonds7

About ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 8899345) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID8899345
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Nameethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1
InChIInChI=1S/C19H25NO5S/c1-3-24-19(23)15-8-10-20(11-9-15)17(21)12-25-18(22)13-26-16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3
InChIKeyIDRJHSYTAUXATE-UHFFFAOYSA-N
XLogP2.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
[2-(2,6-Dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4996782
Ethyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 807612
Methyl 1-[(phenylthio)acetyl]-4-piperidinecarboxylate
CID 2914521
Ethyl 1-{3-[(4-methylphenyl)thio]propyl}-4-piperidinecarboxylate hydrochloride
CID 6459936
[2-(2-Ethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4129758
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4463105
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 4618452
Ethyl 1-[3-(4-methylphenyl)sulfanylpropyl]piperidine-4-carboxylate
CID 6459937
Ethyl 1-(3-phenylsulfanylpropyl)piperidine-4-carboxylate
CID 6460765
[2-(4-Carbamoylpiperidin-1-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676508

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate (CID 8899345) is ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)CSc2ccccc2C)CC1.
What is the InChIKey of ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is IDRJHSYTAUXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-3-24-19(23)15-8-10-20(11-9-15)17(21)12-25-18(22)13-26-16-7-5-4-6-14(16)2/h4-7,15H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 8899345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).