[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

C21H25ClFNO3 — CID 7718239

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClFNO3/c22-17-2-1-3-18(23)16(17)7-20(26)27-11-19(25)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,13-15H,4-12H2,(H,24,25)
InChIKeyGDJXWYPNGFLIKN-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.90
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718239) has the molecular formula C21H25ClFNO3 and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718239
Molecular FormulaC21H25ClFNO3
Molecular Weight393.89 g/mol
Exact Mass393.15
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESO=C(COC(=O)Cc1c(F)cccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H25ClFNO3/c22-17-2-1-3-18(23)16(17)7-20(26)27-11-19(25)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,13-15H,4-12H2,(H,24,25)
InChIKeyGDJXWYPNGFLIKN-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate (CID 7718239) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is O=C(COC(=O)Cc1c(F)cccc1Cl)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is GDJXWYPNGFLIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO3/c22-17-2-1-3-18(23)16(17)7-20(26)27-11-19(25)24-12-21-8-13-4-14(9-21)6-15(5-13)10-21/h1-3,13-15H,4-12H2,(H,24,25).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 393.89 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).