diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate

C25H28FNO6 — CID 100975169

IUPACdiethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C25H28FNO6/c1-3-30-24(28)21-22(20(15-26)32-17-19-13-9-6-10-14-19)27(16-18-11-7-5-8-12-18)33-23(21)25(29)31-4-2/h5-14,20,22H,3-4,15-17H2,1-2H3/t20-,22+/m0/s1
InChIKeyLGUYUHFMZMITKE-RBBKRZOGSA-N
MW457.50 g/mol
LogP3.74
Rot. Bonds11

About diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate

diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate (PubChem CID 100975169) has the molecular formula C25H28FNO6 and a molecular weight of 457.50 g/mol. Its IUPAC name is diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
PubChem CID100975169
Molecular FormulaC25H28FNO6
Molecular Weight457.50 g/mol
Exact Mass457.19
IUPAC Namediethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C25H28FNO6/c1-3-30-24(28)21-22(20(15-26)32-17-19-13-9-6-10-14-19)27(16-18-11-7-5-8-12-18)33-23(21)25(29)31-4-2/h5-14,20,22H,3-4,15-17H2,1-2H3/t20-,22+/m0/s1
InChIKeyLGUYUHFMZMITKE-RBBKRZOGSA-N
XLogP3.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate with MolForge

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Related Compounds

Ethyl 2-methyl-3,5-diphenyl-2,3-dihydro-4-isoxazolecarboxylate
CID 4999266
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
Dimethyl-2-benzyl-3-(2,6-difluorophenyl)-2,3-dihydroisoxazole-4,5-dicarboxylate
CID 129845169
diethyl 2-benzyl-3-phenyl-3H-1,2-oxazole-4,5-dicarboxylate
CID 11603339
diethyl 2-benzyl-3-propyl-3H-1,2-oxazole-4,5-dicarboxylate
CID 102256655
2-Methyl-2-(phenylmethoxy)-3-[(2-iodo-ethyl)(phenylmethyl)amino]-butanoic acid methyl ester
CID 129823342
dimethyl (2R,3R,4S)-2-methyl-3-[[(1R)-1-phenylethyl]amino]-4-phenylmethoxypentanedioate
CID 134971494
2-O-benzyl 4-O,5-O-dimethyl 3-phenyl-3H-1,2-oxazole-2,4,5-tricarboxylate
CID 135031743
dimethyl (3aR,7R)-7-methyl-4-oxo-3a-phenyl-6,7-dihydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,3-dicarboxylate
CID 139197912
methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10523878
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 10741232

Frequently Asked Questions

What is the IUPAC name of diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate (CID 100975169) is diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is LGUYUHFMZMITKE-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H28FNO6/c1-3-30-24(28)21-22(20(15-26)32-17-19-13-9-6-10-14-19)27(16-18-11-7-5-8-12-18)33-23(21)25(29)31-4-2/h5-14,20,22H,3-4,15-17H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 457.50 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 100975169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).