tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate

C9H12F3NO3 — CID 131115537

IUPACtert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-8(2,3)16-7(15)13-5(4-6(13)14)9(10,11)12/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyYMCUTOFRBWLEHU-RXMQYKEDSA-N
MW239.19 g/mol
LogP2.08
Rot. Bonds

About tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate

tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate (PubChem CID 131115537) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate
PubChem CID131115537
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nametert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C[C@@H]1C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c1-8(2,3)16-7(15)13-5(4-6(13)14)9(10,11)12/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyYMCUTOFRBWLEHU-RXMQYKEDSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate (CID 131115537) is tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate?
The InChIKey is YMCUTOFRBWLEHU-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-8(2,3)16-7(15)13-5(4-6(13)14)9(10,11)12/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate?
tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-oxo-4-(trifluoromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 131115537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).