[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C21H25NO6 — CID 55318628

IUPAC[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO6/c1-13(20(24)21-9-14-6-15(10-21)8-16(7-14)11-21)28-19(23)12-27-18-5-3-2-4-17(18)22(25)26/h2-5,13-16H,6-12H2,1H3
InChIKeyOIOSTFHFYDABBP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.69
Rot. Bonds7

About [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 55318628) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID55318628
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25NO6/c1-13(20(24)21-9-14-6-15(10-21)8-16(7-14)11-21)28-19(23)12-27-18-5-3-2-4-17(18)22(25)26/h2-5,13-16H,6-12H2,1H3
InChIKeyOIOSTFHFYDABBP-UHFFFAOYSA-N
XLogP3.69
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.69
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

[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327167
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 41038632
[(1S)-1-(2-chlorophenyl)ethyl] 2-(2-nitrophenoxy)acetate
CID 7889861
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
[1-(1-adamantyl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 18206295
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(2-nitrophenoxy)acetate
CID 9412966
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788780

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 55318628) is [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CC(OC(=O)COc1ccccc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is OIOSTFHFYDABBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-13(20(24)21-9-14-6-15(10-21)8-16(7-14)11-21)28-19(23)12-27-18-5-3-2-4-17(18)22(25)26/h2-5,13-16H,6-12H2,1H3.
What are the key properties of [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 387.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 55318628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).