tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate

C13H22F3NO4 — CID 102537961

IUPACtert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(C)(O)C(F)(F)F)COC1(C)C
InChIInChI=1S/C13H22F3NO4/c1-10(2,3)21-9(18)17-8(7-20-11(17,4)5)12(6,19)13(14,15)16/h8,19H,7H2,1-6H3
InChIKeyLMDJIELGQVMKHL-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.67
Rot. Bonds1

About tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate (PubChem CID 102537961) has the molecular formula C13H22F3NO4 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate
PubChem CID102537961
Molecular FormulaC13H22F3NO4
Molecular Weight313.32 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(C)(O)C(F)(F)F)COC1(C)C
InChIInChI=1S/C13H22F3NO4/c1-10(2,3)21-9(18)17-8(7-20-11(17,4)5)12(6,19)13(14,15)16/h8,19H,7H2,1-6H3
InChIKeyLMDJIELGQVMKHL-UHFFFAOYSA-N
XLogP2.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate 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 tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate (CID 102537961) is tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(C)(O)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is LMDJIELGQVMKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO4/c1-10(2,3)21-9(18)17-8(7-20-11(17,4)5)12(6,19)13(14,15)16/h8,19H,7H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 313.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 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-2-hydroxypropan-2-yl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102537961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).