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

C16H23F6NO3 — CID 163276061

IUPACtert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCC(C1COC(C)(C)N1C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F6NO3/c1-7-8-14(15(17,18)19,16(20,21)22)10-9-25-13(5,6)23(10)11(24)26-12(2,3)4/h7,10H,1,8-9H2,2-6H3
InChIKeyDEEHZOBKCPIOIJ-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.05
Rot. Bonds3

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

tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 163276061) has the molecular formula C16H23F6NO3 and a molecular weight of 391.35 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID163276061
Molecular FormulaC16H23F6NO3
Molecular Weight391.35 g/mol
Exact Mass391.16
IUPAC Nametert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCC(C1COC(C)(C)N1C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H23F6NO3/c1-7-8-14(15(17,18)19,16(20,21)22)10-9-25-13(5,6)23(10)11(24)26-12(2,3)4/h7,10H,1,8-9H2,2-6H3
InChIKeyDEEHZOBKCPIOIJ-UHFFFAOYSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate (CID 163276061) is tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate is C=CCC(C1COC(C)(C)N1C(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DEEHZOBKCPIOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F6NO3/c1-7-8-14(15(17,18)19,16(20,21)22)10-9-25-13(5,6)23(10)11(24)26-12(2,3)4/h7,10H,1,8-9H2,2-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 391.35 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 163276061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).