tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate

C15H21F6NO4 — CID 163276071

IUPACtert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(CC=O)(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C15H21F6NO4/c1-11(2,3)26-10(24)22-9(8-25-12(22,4)5)13(6-7-23,14(16,17)18)15(19,20)21/h7,9H,6,8H2,1-5H3
InChIKeyCGVQWRPUWFAMLB-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.06
Rot. Bonds3

About tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 163276071) has the molecular formula C15H21F6NO4 and a molecular weight of 393.32 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID163276071
Molecular FormulaC15H21F6NO4
Molecular Weight393.32 g/mol
Exact Mass393.14
IUPAC Nametert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(CC=O)(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C15H21F6NO4/c1-11(2,3)26-10(24)22-9(8-25-12(22,4)5)13(6-7-23,14(16,17)18)15(19,20)21/h7,9H,6,8H2,1-5H3
InChIKeyCGVQWRPUWFAMLB-UHFFFAOYSA-N
XLogP4.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 163276071) is tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(CC=O)(C(F)(F)F)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is CGVQWRPUWFAMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F6NO4/c1-11(2,3)26-10(24)22-9(8-25-12(22,4)5)13(6-7-23,14(16,17)18)15(19,20)21/h7,9H,6,8H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 393.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 163276071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).