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

C9H14F3NO3 — CID 22216825

IUPAC[(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC[C@H](C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyXBFKDRKPDMBBPK-LURJTMIESA-N
MW241.21 g/mol
LogP1.35
Rot. Bonds4

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

[(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 22216825) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID22216825
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name[(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC[C@H](C)OC(=O)CN(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyXBFKDRKPDMBBPK-LURJTMIESA-N
XLogP1.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 22216825) is [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is CC[C@H](C)OC(=O)CN(C)C(=O)C(F)(F)F.
What is the InChIKey of [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is XBFKDRKPDMBBPK-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-4-6(2)16-7(14)5-13(3)8(15)9(10,11)12/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate?
[(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 241.21 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] 2-[methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 22216825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).