[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

C20H23FN2O5 — CID 4116418

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23FN2O5/c21-16-2-1-15(6-17(16)23(26)27)22-18(24)11-28-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeySYSIHWPTJMSZPH-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.82
Rot. Bonds6

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 4116418) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID4116418
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESO=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23FN2O5/c21-16-2-1-15(6-17(16)23(26)27)22-18(24)11-28-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeySYSIHWPTJMSZPH-UHFFFAOYSA-N
XLogP3.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-Nitroanilino)-1-oxopropan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 3975552
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4187819
[2-(4-Nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 4207089
2-(2-Fluoroanilino)-2-oxoethyl 1-adamantanecarboxylate
CID 5008790
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2436526
[1-(3-Nitroanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 4087340
[2-(2-Bromo-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4622093
[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2121547
[2-(2-Chloro-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4131007
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 16287645
[2-(2,5-Difluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 3277490
[2-(2-Cyano-4-nitroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4162362

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate (CID 4116418) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is O=C(COC(=O)CC12CC3CC(CC(C3)C1)C2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is SYSIHWPTJMSZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5/c21-16-2-1-15(6-17(16)23(26)27)22-18(24)11-28-19(25)10-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 390.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 4116418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).