2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid

C13H18F3NO3 — CID 71670834

IUPAC2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1=C(C(=O)C(F)(F)F)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H18F3NO3/c1-6(2)9(11(19)20)17-7-5-12(3,4)8(7)10(18)13(14,15)16/h6,9,17H,5H2,1-4H3,(H,19,20)
InChIKeyDJFBLPLSSCNBIH-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.50
Rot. Bonds5

About 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid

2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid (PubChem CID 71670834) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid
PubChem CID71670834
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC1=C(C(=O)C(F)(F)F)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H18F3NO3/c1-6(2)9(11(19)20)17-7-5-12(3,4)8(7)10(18)13(14,15)16/h6,9,17H,5H2,1-4H3,(H,19,20)
InChIKeyDJFBLPLSSCNBIH-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid (CID 71670834) is 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid is CC(C)C(NC1=C(C(=O)C(F)(F)F)C(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid?
The InChIKey is DJFBLPLSSCNBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-6(2)9(11(19)20)17-7-5-12(3,4)8(7)10(18)13(14,15)16/h6,9,17H,5H2,1-4H3,(H,19,20).
What are the key properties of 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid?
2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-2-(2,2,2-trifluoroacetyl)cyclobuten-1-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 71670834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).