3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H14F3NO3 — CID 61000447

IUPAC3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,3)13(5-4-6(14)15)7(16)9(10,11)12/h4-5H2,1-3H3,(H,14,15)
InChIKeyCVQNPWKHJLAZKT-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.65
Rot. Bonds3

About 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid

3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 61000447) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID61000447
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,3)13(5-4-6(14)15)7(16)9(10,11)12/h4-5H2,1-3H3,(H,14,15)
InChIKeyCVQNPWKHJLAZKT-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 61000447) is 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is CVQNPWKHJLAZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(2,3)13(5-4-6(14)15)7(16)9(10,11)12/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid?
3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 61000447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).