[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C17H22N2O5S — CID 25162888

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC1CCN(C(=O)C(C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O5S/c1-12-7-9-18(10-8-12)17(21)13(2)24-16(20)11-25-15-5-3-14(4-6-15)19(22)23/h3-6,12-13H,7-11H2,1-2H3
InChIKeyAXLBDAUGIXOSCB-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.88
Rot. Bonds6

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 25162888) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID25162888
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC1CCN(C(=O)C(C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O5S/c1-12-7-9-18(10-8-12)17(21)13(2)24-16(20)11-25-15-5-3-14(4-6-15)19(22)23/h3-6,12-13H,7-11H2,1-2H3
InChIKeyAXLBDAUGIXOSCB-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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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Related Compounds

[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132145
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132329
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132181
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 119517897
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 25162888) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CC1CCN(C(=O)C(C)OC(=O)CSc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is AXLBDAUGIXOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-12-7-9-18(10-8-12)17(21)13(2)24-16(20)11-25-15-5-3-14(4-6-15)19(22)23/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 366.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 25162888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).