tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate

C13H20F3NO3 — CID 11380877

IUPACtert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate
SMILESC=C([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(13(14,15)16)9-7-19-12(5,6)17(9)10(18)20-11(2,3)4/h9H,1,7H2,2-6H3/t9-/m0/s1
InChIKeyQYAXXSMOTHSXEO-VIFPVBQESA-N
MW295.30 g/mol
LogP3.48
Rot. Bonds1

About tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate (PubChem CID 11380877) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate
PubChem CID11380877
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate
SMILESC=C([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-8(13(14,15)16)9-7-19-12(5,6)17(9)10(18)20-11(2,3)4/h9H,1,7H2,2-6H3/t9-/m0/s1
InChIKeyQYAXXSMOTHSXEO-VIFPVBQESA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.48
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

(4R)-2,2-Dimethyl-4-vinyloxazolidine-3-carboxylic acid tert-butyl ester
CID 10878894
Tert-butyl 2,2-dimethyl-4-vinyloxazolidine-3-carboxylate
CID 13905152
tert-butyl (4R)-2,2-dimethyl-4-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
CID 90196773
(4S)-4-[2-(Trifluoromethyl)-3,3,3-trifluoro-1-propenyl]-2,2-dimethyloxazolidine-3-carboxylic acid tert-butyl ester
CID 11360475
tert-Butyl-(4S)-4-(1-fluoroprop-2-en-1-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57801768
tert-butyl (4R)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101577591
tert-Butyl (S)-4-(2,2-difluorovinyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 154682267
butyl (4S)-4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169181716
tert-butyl (4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169182684
Tert-butyl 4-(2,2-difluoroethenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169693258
(4S)-4-(3,3-difluoroprop-1-en-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 169779069
tert-butyl (4R)-2,2-dimethyl-4-(2,2,2-trifluoroethyl)-1,3-oxazolidine-3-carboxylate
CID 11000534

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate (CID 11380877) is tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate is C=C([C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is QYAXXSMOTHSXEO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(13(14,15)16)9-7-19-12(5,6)17(9)10(18)20-11(2,3)4/h9H,1,7H2,2-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11380877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).