[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

C19H22FNO3 — CID 5008790

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1F
InChIInChI=1S/C19H22FNO3/c20-15-3-1-2-4-16(15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)
InChIKeyIZESSEGNRMCURD-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.52
Rot. Bonds4

About [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 5008790) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID5008790
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1F
InChIInChI=1S/C19H22FNO3/c20-15-3-1-2-4-16(15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22)
InChIKeyIZESSEGNRMCURD-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7415252
[2-(naphthalen-1-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7867122
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514436
[2-(4-acetamidoanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4877219
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 55315856
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
[2-(3-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4828855
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[2-[4-(diethylamino)anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 23738204
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] adamantane-1-carboxylate
CID 7867109

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 5008790) is [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1F.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IZESSEGNRMCURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c20-15-3-1-2-4-16(15)21-17(22)11-24-18(23)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14H,5-11H2,(H,21,22).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 5008790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).