[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

C20H24FNO3 — CID 4085062

IUPAC[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23)
InChIKeyIVFFYQHXXDPUJX-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.83
Rot. Bonds4

About [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4085062) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4085062
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESCc1ccc(F)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24FNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23)
InChIKeyIVFFYQHXXDPUJX-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2380295
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2425033
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
[2-(N-methylanilino)-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4993448
[2-(2-Ethyl-6-methylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 8233956
[2-(3-Fluoroanilino)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304554
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2379220
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2432299

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 4085062) is [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is Cc1ccc(F)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IVFFYQHXXDPUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-12-2-3-16(21)7-17(12)22-18(23)11-25-19(24)20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15H,4-6,8-11H2,1H3,(H,22,23).
What are the key properties of [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 345.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methylanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4085062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).