1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

C16H22N2O4 — CID 31885314

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C16H22N2O4/c1-11-7-8-14(18(20)21)15(9-11)22-10-16(19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyZSPAWYJVAOFTJO-STQMWFEESA-N
MW306.36 g/mol
LogP3.07
Rot. Bonds4

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (PubChem CID 31885314) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
PubChem CID31885314
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
SMILESCc1ccc([N+](=O)[O-])c(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1
InChIInChI=1S/C16H22N2O4/c1-11-7-8-14(18(20)21)15(9-11)22-10-16(19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1
InChIKeyZSPAWYJVAOFTJO-STQMWFEESA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-methylbenzamide
CID 46681061
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 7555537
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3331320
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 1293391
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 22265102
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 31885436
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7363353
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(5-methyl-2-nitrophenoxy)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 46608443
4-methyl-1-[2-(5-methyl-2-nitrophenoxy)ethyl]piperidine;hydrochloride
CID 2995300

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone (CID 31885314) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is Cc1ccc([N+](=O)[O-])c(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)c1.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
The InChIKey is ZSPAWYJVAOFTJO-STQMWFEESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-7-8-14(18(20)21)15(9-11)22-10-16(19)17-12(2)5-4-6-13(17)3/h7-9,12-13H,4-6,10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone has a molecular weight of 306.36 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-(5-methyl-2-nitrophenoxy)ethanone is sourced from PubChem (CID 31885314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).