[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C17H22N2O5S — CID 25163144

IUPAC[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-3-5-13(2)18(12)16(20)10-24-17(21)11-25-15-8-6-14(7-9-15)19(22)23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyMHMKMPKBKKPWIX-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.02
Rot. Bonds6

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 25163144) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID25163144
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC1CCCC(C)N1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5S/c1-12-4-3-5-13(2)18(12)16(20)10-24-17(21)11-25-15-8-6-14(7-9-15)19(22)23/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyMHMKMPKBKKPWIX-UHFFFAOYSA-N
XLogP3.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 25163144) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is CC1CCCC(C)N1C(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is MHMKMPKBKKPWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-4-3-5-13(2)18(12)16(20)10-24-17(21)11-25-15-8-6-14(7-9-15)19(22)23/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 366.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 25163144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).