ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate

C22H23NO5 — CID 11058025

IUPACethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate
SMILESCCOC(=O)CC(=O)N1[C@@H]([C@@H]2O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-26-19(25)13-18(24)23-17(15-9-5-3-6-10-15)14-27-22(23)21-20(28-21)16-11-7-4-8-12-16/h3-12,17,20-22H,2,13-14H2,1H3/t17-,20-,21+,22+/m0/s1
InChIKeyBEOGVMLPGWWKMB-GUGJDKNPSA-N
MW381.43 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate

ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate (PubChem CID 11058025) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate
PubChem CID11058025
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate
SMILESCCOC(=O)CC(=O)N1[C@@H]([C@@H]2O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-26-19(25)13-18(24)23-17(15-9-5-3-6-10-15)14-27-22(23)21-20(28-21)16-11-7-4-8-12-16/h3-12,17,20-22H,2,13-14H2,1H3/t17-,20-,21+,22+/m0/s1
InChIKeyBEOGVMLPGWWKMB-GUGJDKNPSA-N
XLogP3.01
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,4R)-2-[(1R)-1-hydroxy-2-methylpropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11077224
ethyl 2-[(3S,5S,7aR)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]acetate
CID 10731104
2-diethoxyphosphoryl-1-[(4R)-2-hydroxy-4-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 164604037
ethyl 4-[(4R)-2-oxo-4-phenyloxathiazolidin-3-yl]butanoate
CID 153315857
ethyl 5-oxo-5-[(2S,3R)-3-phenyloxiran-2-yl]pentanoate
CID 15835903
ethyl (7R,9R)-7,9-diphenyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
CID 71613650
benzyl (2R,4R)-4-phenyl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11330588
(2S,4S)-2-[(2S,3R)-3-ethyl-3-methyloxiran-2-yl]-N-methyl-N,4-diphenyl-1,3-oxazolidine-3-carboxamide
CID 101128972
ethyl (2S,4S)-2-[(1S,2S)-2-azido-1-hydroxy-3-phenylpropyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 10620767
tert-butyl (2R,4R)-2-[(E,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxy-5-oxopent-1-enyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 15469064
diethyl (8R)-5-oxo-8-phenyl-1,3,7,8-tetrahydro-[1,3,4]oxadiazolo[3,4-c][1,3,4]oxadiazine-1,3-dicarboxylate
CID 101345822
methyl 5-[(3R,5R)-3-methyl-5-phenylmorpholin-4-yl]-5-oxopentanoate
CID 124890114

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate (CID 11058025) is ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate is CCOC(=O)CC(=O)N1[C@@H]([C@@H]2O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1.
What is the InChIKey of ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate?
The InChIKey is BEOGVMLPGWWKMB-GUGJDKNPSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-26-19(25)13-18(24)23-17(15-9-5-3-6-10-15)14-27-22(23)21-20(28-21)16-11-7-4-8-12-16/h3-12,17,20-22H,2,13-14H2,1H3/t17-,20-,21+,22+/m0/s1.
What are the key properties of ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate?
ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate has a molecular weight of 381.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[(2R,4R)-4-phenyl-2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-oxazolidin-3-yl]propanoate is sourced from PubChem (CID 11058025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).