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

C18H19F6NO5 — CID 23236184

IUPACdiethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)N(Cc2ccccc2)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F6NO5/c1-3-28-14(26)12-13(15(27)29-4-2)25(10-11-8-6-5-7-9-11)30-16(12,17(19,20)21)18(22,23)24/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyFUTMCRNITXPCAP-QWHCGFSZSA-N
MW443.34 g/mol
LogP3.41
Rot. Bonds6

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

diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (PubChem CID 23236184) has the molecular formula C18H19F6NO5 and a molecular weight of 443.34 g/mol. Its IUPAC name is diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
PubChem CID23236184
Molecular FormulaC18H19F6NO5
Molecular Weight443.34 g/mol
Exact Mass443.12
IUPAC Namediethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C(=O)OCC)N(Cc2ccccc2)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H19F6NO5/c1-3-28-14(26)12-13(15(27)29-4-2)25(10-11-8-6-5-7-9-11)30-16(12,17(19,20)21)18(22,23)24/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyFUTMCRNITXPCAP-QWHCGFSZSA-N
XLogP3.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

Yqubbxwdelbocl-grdndaewsa-
CID 23236181
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 (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
diethyl (2S,3S,4S)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate
CID 71537687
diethyl (2S,3R,4R)-1-benzyl-2-(trifluoromethyl)pyrrolidine-3,4-dicarboxylate
CID 71537688

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The IUPAC name of diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate (CID 23236184) is diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is CCOC(=O)[C@@H]1[C@H](C(=O)OCC)N(Cc2ccccc2)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
The InChIKey is FUTMCRNITXPCAP-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H19F6NO5/c1-3-28-14(26)12-13(15(27)29-4-2)25(10-11-8-6-5-7-9-11)30-16(12,17(19,20)21)18(22,23)24/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate?
diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate has a molecular weight of 443.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4R)-2-benzyl-5,5-bis(trifluoromethyl)-1,2-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 23236184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).