ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

C16H15ClF7NO3 — CID 101139281

IUPACethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H15ClF7NO3/c1-3-27-12(26)10-11(9-7-5-4-6-8-9)25(2)28-13(10,18)14(19,20)15(21,22)16(17,23)24/h4-8,10-11H,3H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyRCANNKWTKJGLGR-GMXVVIOVSA-N
MW437.74 g/mol
LogP4.55
Rot. Bonds6

About ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate

ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (PubChem CID 101139281) has the molecular formula C16H15ClF7NO3 and a molecular weight of 437.74 g/mol. Its IUPAC name is ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
PubChem CID101139281
Molecular FormulaC16H15ClF7NO3
Molecular Weight437.74 g/mol
Exact Mass437.06
IUPAC Nameethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H15ClF7NO3/c1-3-27-12(26)10-11(9-7-5-4-6-8-9)25(2)28-13(10,18)14(19,20)15(21,22)16(17,23)24/h4-8,10-11H,3H2,1-2H3/t10-,11-,13+/m0/s1
InChIKeyRCANNKWTKJGLGR-GMXVVIOVSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.74
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)tetrahydro-4-isoxazolecarboxylate
CID 2766902
ethyl (3S,4R,5S)-2-methyl-3,5-diphenyl-5-(trifluoromethyl)-1,2-oxazolidine-4-carboxylate
CID 391367
(3S,4R,5R)-5-Hydroxy-2-methyl-3-phenyl-5-trifluoromethyl-isoxazolidine-4-carboxylic acid ethyl ester
CID 10892526
Ethyl 2-(diphenylmethyl)-3-[4-(trifluoromethyl)phenyl]isoxazolidine-4-carboxylate
CID 129842455
Ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
CID 164675462
Ethyl 2-methyl-3,5-diphenyl-5-(trifluoromethyl)-4-isoxazolidinecarboxylate
CID 496477
ethyl (3R,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11249661
ethyl (3S,4S,5S)-5-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11466817
ethyl (3S,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 101139282
ethyl (3R,4R)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 10979848
ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031
Methyl 2-methyl-5-methylidene-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 13811279

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate (CID 101139281) is ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is RCANNKWTKJGLGR-GMXVVIOVSA-N. The full InChI is InChI=1S/C16H15ClF7NO3/c1-3-27-12(26)10-11(9-7-5-4-6-8-9)25(2)28-13(10,18)14(19,20)15(21,22)16(17,23)24/h4-8,10-11H,3H2,1-2H3/t10-,11-,13+/m0/s1.
What are the key properties of ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate?
ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 437.74 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5S)-5-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-5-fluoro-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 101139281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).