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

C17H20F3NO5 — CID 23236180

IUPACdiethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)ON(Cc2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-3-24-15(22)12-13(16(23)25-4-2)21(26-14(12)17(18,19)20)10-11-8-6-5-7-9-11/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGLQPBTWXXDYBHX-MGPQQGTHSA-N
MW375.34 g/mol
LogP2.48
Rot. Bonds6

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

diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (PubChem CID 23236180) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
PubChem CID23236180
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Namediethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(F)(F)F)ON(Cc2ccccc2)[C@H]1C(=O)OCC
InChIInChI=1S/C17H20F3NO5/c1-3-24-15(22)12-13(16(23)25-4-2)21(26-14(12)17(18,19)20)10-11-8-6-5-7-9-11/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeyGLQPBTWXXDYBHX-MGPQQGTHSA-N
XLogP2.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585
Yqubbxwdelbocl-grdndaewsa-
CID 23236181
Futmcrnitxpcap-stqmwfeesa-
CID 23236183
methyl (4R,5S)-3-[(3-fluorophenyl)methyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 139935184
methyl (4R,5S)-3-[(2-fluorophenyl)methyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 139935201
methyl (4R,5S)-3-[(4-fluorophenyl)methyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylate
CID 139935210
Methyl 1-[(2,3-difluorophenyl)methyl]-2-methyl-3-(2-methylpropoxy)pyrrolidine-2-carboxylate
CID 153977041
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

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (CID 23236180) is diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(F)(F)F)ON(Cc2ccccc2)[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The InChIKey is GLQPBTWXXDYBHX-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-3-24-15(22)12-13(16(23)25-4-2)21(26-14(12)17(18,19)20)10-11-8-6-5-7-9-11/h5-9,12-14H,3-4,10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate has a molecular weight of 375.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R,5R)-2-benzyl-5-(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 23236180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).