2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid

C9H14F3NO4 — CID 61169032

IUPAC2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-6(2)13(4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyYUCVUZSITADWGH-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.87
Rot. Bonds5

About 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid

2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (PubChem CID 61169032) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
PubChem CID61169032
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-6(2)13(4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyYUCVUZSITADWGH-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,2-Difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 123794811
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54925780
2-[2-Methoxyethyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 54969095
2-[Butan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60829896
2-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 60831042
2-[Propan-2-yl(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60832356
2-[N-(butan-2-yl)-2,2,2-trifluoroacetamido]acetic acid
CID 61000684
2-[Propan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61169229
2-[Cyclopropyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61170595
2-[Methyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61170784
2-[Ethyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61171178
2-[Propyl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61171179

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (CID 61169032) is 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The InChIKey is YUCVUZSITADWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-6(2)13(4-7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 61169032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).