tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate

C11H20F3NO2S — CID 116686911

IUPACtert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H20F3NO2S/c1-5-7(15)9(11(12,13)14)18-6-8(16)17-10(2,3)4/h7,9H,5-6,15H2,1-4H3
InChIKeyAFTPFWGPJXKOFV-UHFFFAOYSA-N
MW287.35 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate

tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate (PubChem CID 116686911) has the molecular formula C11H20F3NO2S and a molecular weight of 287.35 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate
PubChem CID116686911
Molecular FormulaC11H20F3NO2S
Molecular Weight287.35 g/mol
Exact Mass287.12
IUPAC Nametert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate
SMILESCCC(N)C(SCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H20F3NO2S/c1-5-7(15)9(11(12,13)14)18-6-8(16)17-10(2,3)4/h7,9H,5-6,15H2,1-4H3
InChIKeyAFTPFWGPJXKOFV-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-amino-3-[(trifluoromethyl)sulfanyl]propanoate
CID 121604812
2-methylpentan-2-yl (2R)-2-amino-3-(trifluoromethylsulfanyl)propanoate
CID 155280419
tert-butyl (2R)-2-amino-3-(trifluoromethylsulfanyl)propanoate;hydrochloride
CID 155717786
Tert-butyl 2-amino-4-(4,4,4-trifluorobutylsulfanyl)butanoate
CID 170770733
Tert-butyl 2-amino-3-(trifluoromethylsulfanyl)propanoate;hydrochloride
CID 175259889
tert-butyl (2R,3S)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate
CID 10859593
tert-butyl (2R,3R)-3-amino-2-tert-butylsulfanyl-4,4,4-trifluorobutanoate
CID 11748622
Methyl 3-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylpropanoate
CID 61648447
Methyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate
CID 61648502
Ethyl 2-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylacetate
CID 61648503
Ethyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate
CID 61648504
Tert-butyl 2-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylacetate
CID 113552407

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate (CID 116686911) is tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate is CCC(N)C(SCC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate?
The InChIKey is AFTPFWGPJXKOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2S/c1-5-7(15)9(11(12,13)14)18-6-8(16)17-10(2,3)4/h7,9H,5-6,15H2,1-4H3.
What are the key properties of tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate?
tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate has a molecular weight of 287.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-1,1,1-trifluoropentan-2-yl)sulfanylacetate is sourced from PubChem (CID 116686911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).