tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H24F3NO5 — CID 135018257

IUPACtert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H24F3NO5/c1-7-23-12(21)11(16(17,18)19)8-10-9-24-15(5,6)20(10)13(22)25-14(2,3)4/h8,10H,7,9H2,1-6H3/t10-/m1/s1
InChIKeyCGPUAEJWMYEFRX-SNVBAGLBSA-N
MW367.36 g/mol
LogP3.41
Rot. Bonds3

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

tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135018257) has the molecular formula C16H24F3NO5 and a molecular weight of 367.36 g/mol. Its IUPAC name is tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135018257
Molecular FormulaC16H24F3NO5
Molecular Weight367.36 g/mol
Exact Mass367.16
IUPAC Nametert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(=C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H24F3NO5/c1-7-23-12(21)11(16(17,18)19)8-10-9-24-15(5,6)20(10)13(22)25-14(2,3)4/h8,10H,7,9H2,1-6H3/t10-/m1/s1
InChIKeyCGPUAEJWMYEFRX-SNVBAGLBSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135018257) is tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)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)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CGPUAEJWMYEFRX-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H24F3NO5/c1-7-23-12(21)11(16(17,18)19)8-10-9-24-15(5,6)20(10)13(22)25-14(2,3)4/h8,10H,7,9H2,1-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 367.36 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(2-ethoxycarbonyl-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135018257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).