ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate

C23H29FN2O6 — CID 23570581

IUPACethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)on1
InChIInChI=1S/C23H29FN2O6/c1-7-29-20(27)16-12-18(32-25-16)14-8-10-15(11-9-14)19-17(13-24)26(23(5,6)30-19)21(28)31-22(2,3)4/h8-12,17,19H,7,13H2,1-6H3
InChIKeyXZHICTKLTHRSBW-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.90
Rot. Bonds5

About ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 23570581) has the molecular formula C23H29FN2O6 and a molecular weight of 448.49 g/mol. Its IUPAC name is ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
PubChem CID23570581
Molecular FormulaC23H29FN2O6
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nameethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)on1
InChIInChI=1S/C23H29FN2O6/c1-7-29-20(27)16-12-18(32-25-16)14-8-10-15(11-9-14)19-17(13-24)26(23(5,6)30-19)21(28)31-22(2,3)4/h8-12,17,19H,7,13H2,1-6H3
InChIKeyXZHICTKLTHRSBW-UHFFFAOYSA-N
XLogP4.90
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 58631215
4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
CID 23570556
tert-butyl 5-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570619
tert-butyl (4S,5R)-5-[4-[6-(ethylaminomethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 86695464
tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570604
tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 10982913
tert-butyl (4S,5R)-5-[4-(3-amino-3-oxoprop-1-ynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-(2-cyanoethynyl)phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 158659738
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
ethyl 5-(4-chlorophenyl)-1,2-oxazole-3-carboxylate
CID 13035537
2,2-difluoro-1-[4-(fluoromethyl)-2,2-dimethyl-5-(4-methylphenyl)-1,3-oxazolidin-3-yl]ethanone
CID 123366921
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate (CID 23570581) is ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C3OC(C)(C)N(C(=O)OC(C)(C)C)C3CF)cc2)on1.
What is the InChIKey of ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is XZHICTKLTHRSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O6/c1-7-29-20(27)16-12-18(32-25-16)14-8-10-15(11-9-14)19-17(13-24)26(23(5,6)30-19)21(28)31-22(2,3)4/h8-12,17,19H,7,13H2,1-6H3.
What are the key properties of ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 23570581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).