[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

C20H23NO6 — CID 7788782

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO6/c22-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(23)12-26-17-4-2-1-3-16(17)21(24)25/h1-4,13-15H,5-12H2
InChIKeyWNXFVIOFYPYTKW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.30
Rot. Bonds7

About [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate

[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7788782) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7788782
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
SMILESO=C(COc1ccccc1[N+](=O)[O-])OCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23NO6/c22-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(23)12-26-17-4-2-1-3-16(17)21(24)25/h1-4,13-15H,5-12H2
InChIKeyWNXFVIOFYPYTKW-UHFFFAOYSA-N
XLogP3.30
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.30
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

[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
CID 7463591
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-2-(2-nitrophenoxy)ethanone
CID 56799765
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
(4-iodophenyl) 2-(2-nitrophenoxy)acetate
CID 7924345
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571191
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-nitrophenoxy)acetate
CID 2626600

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate (CID 7788782) is [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is O=C(COc1ccccc1[N+](=O)[O-])OCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is WNXFVIOFYPYTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c22-18(20-8-13-5-14(9-20)7-15(6-13)10-20)11-27-19(23)12-26-17-4-2-1-3-16(17)21(24)25/h1-4,13-15H,5-12H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate?
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 373.41 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7788782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).