ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate

C14H16F3NO4 — CID 10892526

IUPACethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)10-11(9-7-5-4-6-8-9)18(2)22-13(10,20)14(15,16)17/h4-8,10-11,20H,3H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyGLBJBXFOTOHOLE-DMDPSCGWSA-N
MW319.28 g/mol
LogP2.03
Rot. Bonds3

About ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate

ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate (PubChem CID 10892526) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
PubChem CID10892526
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Nameethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-3-21-12(19)10-11(9-7-5-4-6-8-9)18(2)22-13(10,20)14(15,16)17/h4-8,10-11,20H,3H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyGLBJBXFOTOHOLE-DMDPSCGWSA-N
XLogP2.03
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate (CID 10892526) is ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(O)C(F)(F)F.
What is the InChIKey of ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate?
The InChIKey is GLBJBXFOTOHOLE-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-3-21-12(19)10-11(9-7-5-4-6-8-9)18(2)22-13(10,20)14(15,16)17/h4-8,10-11,20H,3H2,1-2H3/t10-,11+,13+/m0/s1.
What are the key properties of ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate?
ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate has a molecular weight of 319.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R,5R)-5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 10892526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).