tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H14F3NO3 — CID 54355926

IUPACtert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(6(14)16-8(2,3)4)13-7(15)9(10,11)12/h5H,1-4H3,(H,13,15)/t5-/m0/s1
InChIKeyUJBZOOJJICILBW-YFKPBYRVSA-N
MW241.21 g/mol
LogP1.40
Rot. Bonds2

About tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 54355926) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID54355926
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Nametert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(6(14)16-8(2,3)4)13-7(15)9(10,11)12/h5H,1-4H3,(H,13,15)/t5-/m0/s1
InChIKeyUJBZOOJJICILBW-YFKPBYRVSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-acetamidoacetate
CID 11715255
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
tert-Butyl N-(Trifluoroacetyl)glycinate
CID 11075136
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Methyl 2-(((tert-butoxy)carbonyl)amino)-3,3,3-trifluoropropanoate
CID 14377419
Tert-butyl 2-[(2,2-difluoroethyl)amino]acetate
CID 89906572
tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate
CID 90680354
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
Ethyl 4-((E)-[4-(formylamino)phenyl]diazenyl)benzoate
CID 529793
2,2,2-trifluoroethyl (2S)-2-acetamido-3-methylbutanoate
CID 135044606

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 54355926) is tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is UJBZOOJJICILBW-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(6(14)16-8(2,3)4)13-7(15)9(10,11)12/h5H,1-4H3,(H,13,15)/t5-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 241.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 54355926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).