methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate

C21H23NO5 — CID 135026123

IUPACmethyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1ON(C)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-14(23)26-19(16-12-8-5-9-13-16)18-17(15-10-6-4-7-11-15)20(21(24)25-3)27-22(18)2/h4-13,17-20H,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyZXASEWOBFRCQAU-YSTOQKLRSA-N
MW369.42 g/mol
LogP2.86
Rot. Bonds5

About methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate

methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate (PubChem CID 135026123) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
PubChem CID135026123
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1ON(C)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO5/c1-14(23)26-19(16-12-8-5-9-13-16)18-17(15-10-6-4-7-11-15)20(21(24)25-3)27-22(18)2/h4-13,17-20H,1-3H3/t17-,18-,19+,20-/m1/s1
InChIKeyZXASEWOBFRCQAU-YSTOQKLRSA-N
XLogP2.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate with MolForge

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Related Compounds

[(S)-[(2R,3R,4R)-4-hydroxy-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]-phenylmethyl] acetate
CID 101555335
Methyl 4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018378
methyl (2S,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018493
methyl (2R,3aS,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2-carboxylate
CID 135018494
methyl (3R,4R,5R)-3-[(S)-hydroxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026125
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
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitrooxolane-2,2-dicarboxylate
CID 12987461
dimethyl (3R,4R,5R)-3-(4-fluorophenyl)-4-nitro-5-phenyloxolane-2,2-dicarboxylate
CID 101340791
methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate
CID 15330933
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate (CID 135026123) is methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@H]1ON(C)[C@@H]([C@@H](OC(C)=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate?
The InChIKey is ZXASEWOBFRCQAU-YSTOQKLRSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14(23)26-19(16-12-8-5-9-13-16)18-17(15-10-6-4-7-11-15)20(21(24)25-3)27-22(18)2/h4-13,17-20H,1-3H3/t17-,18-,19+,20-/m1/s1.
What are the key properties of methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate?
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 135026123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).