tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate

C12H20F3NO3 — CID 80707185

IUPACtert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)9(10(18)19-11(3,4)5)16-8(17)6-12(13,14)15/h7,9H,6H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyJOHLVLGBFRXRRU-VIFPVBQESA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate

tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate (PubChem CID 80707185) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate
PubChem CID80707185
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)CC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-7(2)9(10(18)19-11(3,4)5)16-8(17)6-12(13,14)15/h7,9H,6H2,1-5H3,(H,16,17)/t9-/m0/s1
InChIKeyJOHLVLGBFRXRRU-VIFPVBQESA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate (CID 80707185) is tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate is CC(C)[C@H](NC(=O)CC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate?
The InChIKey is JOHLVLGBFRXRRU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-7(2)9(10(18)19-11(3,4)5)16-8(17)6-12(13,14)15/h7,9H,6H2,1-5H3,(H,16,17)/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(3,3,3-trifluoropropanoylamino)butanoate is sourced from PubChem (CID 80707185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).