2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid

C10H14F3NO3 — CID 87761109

IUPAC2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-9(2,3)6-5(7(15)16)4-14(6)8(17)10(11,12)13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyONKIUFFCUQEADV-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.51
Rot. Bonds1

About 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid

2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid (PubChem CID 87761109) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
PubChem CID87761109
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
SMILESCC(C)(C)C1C(C(=O)O)CN1C(=O)C(F)(F)F
InChIInChI=1S/C10H14F3NO3/c1-9(2,3)6-5(7(15)16)4-14(6)8(17)10(11,12)13/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyONKIUFFCUQEADV-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid (CID 87761109) is 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid is CC(C)(C)C1C(C(=O)O)CN1C(=O)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
The InChIKey is ONKIUFFCUQEADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-9(2,3)6-5(7(15)16)4-14(6)8(17)10(11,12)13/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid?
2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 87761109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).