1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate

C12H20F3NO3 — CID 159330896

IUPAC1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-11(3,4)10(18)16-7-6-9(17)19-8(2)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)
InChIKeyHLXKMTUSBGYACA-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds6

About 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate

1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate (PubChem CID 159330896) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate
PubChem CID159330896
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-11(3,4)10(18)16-7-6-9(17)19-8(2)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)
InChIKeyHLXKMTUSBGYACA-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283
beta-Alanine, N-(trifluoroacetyl)-, 1-methylbutyl ester
CID 544421
beta-Alanine, N-(trifluoroacetyl)-, 1-methylpropyl ester
CID 544422
beta-Alanine, N-pentafluoropropionyl-, isopropyl ester
CID 544473
2-Butyl N-trifluoroacetyl-2-methyl-4-aminobutanoate
CID 544984
Propanoic acid, 2-methyl-3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549987
Butanoic acid, 3-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 549989
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
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate (CID 159330896) is 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate is CCC(C)(C)C(=O)NCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate?
The InChIKey is HLXKMTUSBGYACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-11(3,4)10(18)16-7-6-9(17)19-8(2)12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18).
What are the key properties of 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate?
1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 3-(2,2-dimethylbutanoylamino)propanoate is sourced from PubChem (CID 159330896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).