[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C22H27F2NO5 — CID 7712234

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-2-28-18-8-16(3-4-17(18)30-21(23)24)20(27)29-12-19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15,21H,2,5-7,9-12H2,1H3,(H,25,26)
InChIKeyFRXUAFLWFVJCCI-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.93
Rot. Bonds8

About [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 7712234) has the molecular formula C22H27F2NO5 and a molecular weight of 423.46 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID7712234
Molecular FormulaC22H27F2NO5
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F
InChIInChI=1S/C22H27F2NO5/c1-2-28-18-8-16(3-4-17(18)30-21(23)24)20(27)29-12-19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15,21H,2,5-7,9-12H2,1H3,(H,25,26)
InChIKeyFRXUAFLWFVJCCI-UHFFFAOYSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903727
[2-(1-adamantylamino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811763
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 7785741
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712143
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712134
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903408
[2-(1-adamantylamino)-2-oxoethyl] 3,5-diaminobenzoate
CID 23931388
[2-(1-adamantylamino)-2-oxoethyl] 4-aminobenzoate
CID 4648812

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 7712234) is [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is FRXUAFLWFVJCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO5/c1-2-28-18-8-16(3-4-17(18)30-21(23)24)20(27)29-12-19(26)25-22-9-13-5-14(10-22)7-15(6-13)11-22/h3-4,8,13-15,21H,2,5-7,9-12H2,1H3,(H,25,26).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 423.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 7712234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).