3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate

C12H20F3NO3 — CID 159330897

IUPAC3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-11(2,3)10(18)16-7-5-9(17)19-8-6-12(13,14)15/h4-8H2,1-3H3,(H,16,18)
InChIKeyGLZFZJSXIDPOHQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds7

About 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate

3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate (PubChem CID 159330897) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate
PubChem CID159330897
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-11(2,3)10(18)16-7-5-9(17)19-8-6-12(13,14)15/h4-8H2,1-3H3,(H,16,18)
InChIKeyGLZFZJSXIDPOHQ-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
Propanoic acid, 2-methyl-3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549987
But-2-yl N-trifluoroacetyl-2-methyl-3-aminobutanoate
CID 554193
But-2-yl N-trifluoroacetyl-2-ethyl-3-aminopropanoate
CID 558027
But-2-yl N-trifluoroacetyl-2,2-dimethyl-3-aminopropanoate
CID 560306

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate?
The IUPAC name of 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate (CID 159330897) is 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate.
What is the SMILES notation for 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate?
The canonical SMILES for 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate is CCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate?
The InChIKey is GLZFZJSXIDPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-11(2,3)10(18)16-7-5-9(17)19-8-6-12(13,14)15/h4-8H2,1-3H3,(H,16,18).
What are the key properties of 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate?
3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoylamino)propanoate is sourced from PubChem (CID 159330897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).