tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate

C14H19F6NO3 — CID 72816401

IUPACtert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=C(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C14H19F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h6,8H,7H2,1-5H3
InChIKeyZMWBBNKWTOJTST-UHFFFAOYSA-N
MW363.30 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 72816401) has the molecular formula C14H19F6NO3 and a molecular weight of 363.30 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID72816401
Molecular FormulaC14H19F6NO3
Molecular Weight363.30 g/mol
Exact Mass363.13
IUPAC Nametert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C=C(C(F)(F)F)C(F)(F)F)COC1(C)C
InChIInChI=1S/C14H19F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h6,8H,7H2,1-5H3
InChIKeyZMWBBNKWTOJTST-UHFFFAOYSA-N
XLogP4.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-[(Z)-3-bromo-2-fluoroprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 638993
tert-butyl (4S)-4-(3-hydroxy-2-methylprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91132840
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4R)-4-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344419
CID 58879223
CID 58879223
tert-butyl (4R)-4-(5-bromo-2-methylpent-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67918992
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91092625
(E)-3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]prop-2-enoic acid
CID 71040825
tert-butyl (4R)-4-[(Z)-5-ethoxy-2,3,3-trifluoro-5-oxopent-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10786072
tert-butyl 4-[(E)-3-hydroxyprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14660983
tert-butyl 4-[(Z)-2-bromo-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 13008788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 72816401) is tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C=C(C(F)(F)F)C(F)(F)F)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZMWBBNKWTOJTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F6NO3/c1-11(2,3)24-10(22)21-8(7-23-12(21,4)5)6-9(13(15,16)17)14(18,19)20/h6,8H,7H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 363.30 g/mol, XLogP of 4.41, 1 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-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 72816401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).