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

C18H15ClF11NO3 — CID 11466817

IUPACethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C18H15ClF11NO3/c1-3-33-12(32)10-11(9-7-5-4-6-8-9)31(2)34-13(10,20)14(21,22)15(23,24)16(25,26)17(27,28)18(19,29)30/h4-8,10-11H,3H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyNYNNFNAPAXZDKK-DMDPSCGWSA-N
MW537.75 g/mol
LogP5.82
Rot. Bonds8

About 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

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 (PubChem CID 11466817) has the molecular formula C18H15ClF11NO3 and a molecular weight of 537.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID11466817
Molecular FormulaC18H15ClF11NO3
Molecular Weight537.75 g/mol
Exact Mass537.06
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C18H15ClF11NO3/c1-3-33-12(32)10-11(9-7-5-4-6-8-9)31(2)34-13(10,20)14(21,22)15(23,24)16(25,26)17(27,28)18(19,29)30/h4-8,10-11H,3H2,1-2H3/t10-,11+,13+/m0/s1
InChIKeyNYNNFNAPAXZDKK-DMDPSCGWSA-N
XLogP5.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 55.82
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'}

Analyze 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 with MolForge

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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 (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
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](c2ccccc2)N(C)O[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 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?
The InChIKey is NYNNFNAPAXZDKK-DMDPSCGWSA-N. The full InChI is InChI=1S/C18H15ClF11NO3/c1-3-33-12(32)10-11(9-7-5-4-6-8-9)31(2)34-13(10,20)14(21,22)15(23,24)16(25,26)17(27,28)18(19,29)30/h4-8,10-11H,3H2,1-2H3/t10-,11+,13+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 537.75 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11466817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).