[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

C22H26F3NO3 — CID 7859807

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F3NO3/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)26-19(27)12-29-20(28)17-4-2-3-5-18(17)22(23,24)25/h2-5,13-16H,6-12H2,1H3,(H,26,27)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyJHAXPYABIZHLSX-JHMRYYBSSA-N
MW409.45 g/mol
LogP4.58
Rot. Bonds5

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (PubChem CID 7859807) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
PubChem CID7859807
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F3NO3/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)26-19(27)12-29-20(28)17-4-2-3-5-18(17)22(23,24)25/h2-5,13-16H,6-12H2,1H3,(H,26,27)/t13-,14?,15?,16?,21?/m0/s1
InChIKeyJHAXPYABIZHLSX-JHMRYYBSSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916300
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783764
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 5168894
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382043
N-[1-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 4805369
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 5-[3-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 26918170

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate (CID 7859807) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is C[C@H](NC(=O)COC(=O)c1ccccc1C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
The InChIKey is JHAXPYABIZHLSX-JHMRYYBSSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-13(21-9-14-6-15(10-21)8-16(7-14)11-21)26-19(27)12-29-20(28)17-4-2-3-5-18(17)22(23,24)25/h2-5,13-16H,6-12H2,1H3,(H,26,27)/t13-,14?,15?,16?,21?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate has a molecular weight of 409.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7859807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).