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

C25H30FNO6 — CID 10623798

IUPACdiethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C25H30FNO6/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/h5-14,20-23H,3-4,15-17H2,1-2H3/t20-,21-,22-,23-/m0/s1
InChIKeyZVVUNAOCERYNKK-MLCQCVOFSA-N
MW459.51 g/mol
LogP3.47
Rot. Bonds11

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

diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 10623798) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID10623798
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Namediethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C25H30FNO6/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/h5-14,20-23H,3-4,15-17H2,1-2H3/t20-,21-,22-,23-/m0/s1
InChIKeyZVVUNAOCERYNKK-MLCQCVOFSA-N
XLogP3.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3R,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12102207
methyl (3S,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 21580732
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 10741232
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975169
diethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975170
5-O-benzyl 3-O-ethyl (3S,4R,5S)-2-benzyl-4-(pentafluoro-lambda6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate
CID 132918228
5-O-benzyl 3-O-ethyl (3R,4S,5R)-2-benzyl-4-(pentafluoro-lambda6-sulfanyl)-1,2-oxazolidine-3,5-dicarboxylate
CID 132918229
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate
CID 123795972

Frequently Asked Questions

What is the IUPAC name of diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate (CID 10623798) is diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate is CCOC(=O)[C@H]1[C@H]([C@H](CF)OCc2ccccc2)N(Cc2ccccc2)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is ZVVUNAOCERYNKK-MLCQCVOFSA-N. The full InChI is InChI=1S/C25H30FNO6/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/h5-14,20-23H,3-4,15-17H2,1-2H3/t20-,21-,22-,23-/m0/s1.
What are the key properties of diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate?
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 459.51 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 10623798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).