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

C23H24FNO6 — CID 10741232

IUPACdimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C23H24FNO6/c1-28-22(26)19-20(18(13-24)30-15-17-11-7-4-8-12-17)25(31-21(19)23(27)29-2)14-16-9-5-3-6-10-16/h3-12,18,20H,13-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyWOLDFGXSWNROCC-ICSRJNTNSA-N
MW429.44 g/mol
LogP2.96
Rot. Bonds9

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

dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate (PubChem CID 10741232) has the molecular formula C23H24FNO6 and a molecular weight of 429.44 g/mol. Its IUPAC name is dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
PubChem CID10741232
Molecular FormulaC23H24FNO6
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Namedimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C23H24FNO6/c1-28-22(26)19-20(18(13-24)30-15-17-11-7-4-8-12-17)25(31-21(19)23(27)29-2)14-16-9-5-3-6-10-16/h3-12,18,20H,13-15H2,1-2H3/t18-,20-/m0/s1
InChIKeyWOLDFGXSWNROCC-ICSRJNTNSA-N
XLogP2.96
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate (CID 10741232) is dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is WOLDFGXSWNROCC-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H24FNO6/c1-28-22(26)19-20(18(13-24)30-15-17-11-7-4-8-12-17)25(31-21(19)23(27)29-2)14-16-9-5-3-6-10-16/h3-12,18,20H,13-15H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate?
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 429.44 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 10741232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).