[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C21H26FNO3S — CID 7355098

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1F)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26FNO3S/c22-17-3-1-2-4-18(17)27-12-20(25)26-11-19(24)23-13-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16H,5-13H2,(H,23,24)
InChIKeyXZAVJUFRBUAHLP-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.79
Rot. Bonds7

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355098) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355098
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1F)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26FNO3S/c22-17-3-1-2-4-18(17)27-12-20(25)26-11-19(24)23-13-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16H,5-13H2,(H,23,24)
InChIKeyXZAVJUFRBUAHLP-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355331
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-naphthalen-1-yloxyacetate
CID 7995702
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013755
N-(1-adamantylmethyl)-2-(fluoren-9-ylideneamino)oxyacetamide
CID 4833535
[2-(2-chloroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355317
[2-(1-adamantylmethylamino)-2-oxoethyl] 4-phenoxybenzoate
CID 7859627
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355006
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676164
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355098) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccccc1F)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is XZAVJUFRBUAHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c22-17-3-1-2-4-18(17)27-12-20(25)26-11-19(24)23-13-21-8-14-5-15(9-21)7-16(6-14)10-21/h1-4,14-16H,5-13H2,(H,23,24).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 391.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).