butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C11H18F3NO3 — CID 22217384

IUPACbutan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-7(3)18-9(17)10(4,6-2)15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)/t7?,10-/m0/s1
InChIKeySSZKUJCRYPMGGF-MHPPCMCBSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds5

About butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22217384) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22217384
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namebutan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-7(3)18-9(17)10(4,6-2)15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)/t7?,10-/m0/s1
InChIKeySSZKUJCRYPMGGF-MHPPCMCBSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22217384) is butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is SSZKUJCRYPMGGF-MHPPCMCBSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-5-7(3)18-9(17)10(4,6-2)15-8(16)11(12,13)14/h7H,5-6H2,1-4H3,(H,15,16)/t7?,10-/m0/s1.
What are the key properties of butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22217384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).