diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate

C18H22F3NO5 — CID 23236181

IUPACdiethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@](C)(C(F)(F)F)ON1Cc1ccccc1
InChIInChI=1S/C18H22F3NO5/c1-4-25-15(23)13-14(16(24)26-5-2)22(11-12-9-7-6-8-10-12)27-17(13,3)18(19,20)21/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyYQUBBXWDELBOCL-GRDNDAEWSA-N
MW389.37 g/mol
LogP2.87
Rot. Bonds6

About diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate

diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (PubChem CID 23236181) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
PubChem CID23236181
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Namediethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@](C)(C(F)(F)F)ON1Cc1ccccc1
InChIInChI=1S/C18H22F3NO5/c1-4-25-15(23)13-14(16(24)26-5-2)22(11-12-9-7-6-8-10-12)27-17(13,3)18(19,20)21/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-,17+/m0/s1
InChIKeyYQUBBXWDELBOCL-GRDNDAEWSA-N
XLogP2.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate with MolForge

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Related Compounds

Futmcrnitxpcap-stqmwfeesa-
CID 23236183
ethyl (3S,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10660313
tert-butyl (3R,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 10733533
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
CID 10912885
tert-butyl (3S,5S)-2-benzyl-5-ethoxy-1,2-oxazolidine-3-carboxylate
CID 100966862
ethyl (3S,4R)-2-benzyl-4-propylsulfanylcarbonyl-1,2-oxazolidine-3-carboxylate
CID 134928532
ethyl (1S,4S,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate
CID 134937011
ethyl (1S,4R,5R)-3-benzyl-1-methyl-2,6-dioxa-3-azabicyclo[3.1.0]hexane-4-carboxylate
CID 134937574
ethyl (3R,4R)-1-benzyl-4-propoxy-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 10915344
(3R,3aS,6S,6aS)-1-benzyl-6-(fluoromethyl)-3-methyl-3,3a,6,6a-tetrahydrofuro[3,4-c][1,2]oxazol-4-one
CID 21673536
diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
CID 23236180
diethyl (3R,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
CID 23236182

Frequently Asked Questions

What is the IUPAC name of diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (CID 23236181) is diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)[C@](C)(C(F)(F)F)ON1Cc1ccccc1.
What is the InChIKey of diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The InChIKey is YQUBBXWDELBOCL-GRDNDAEWSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-4-25-15(23)13-14(16(24)26-5-2)22(11-12-9-7-6-8-10-12)27-17(13,3)18(19,20)21/h6-10,13-14H,4-5,11H2,1-3H3/t13-,14-,17+/m0/s1.
What are the key properties of diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate has a molecular weight of 389.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,4R,5R)-2-benzyl-5-methyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 23236181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).