[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

C14H18FNO3S — CID 4791629

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)NC(=O)COC(=O)CSc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)16-12(17)8-19-13(18)9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyYHISSKNJXGDWSU-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.38
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate

[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 4791629) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID4791629
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
SMILESCC(C)(C)NC(=O)COC(=O)CSc1ccccc1F
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)16-12(17)8-19-13(18)9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyYHISSKNJXGDWSU-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate (CID 4791629) is [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is CC(C)(C)NC(=O)COC(=O)CSc1ccccc1F.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is YHISSKNJXGDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,3)16-12(17)8-19-13(18)9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate?
[2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 299.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 4791629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).