ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate

C21H23NO4 — CID 134907718

IUPACethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)N1C([C@]2(C)O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-24-20(23)22-17(15-10-6-4-7-11-15)14-25-19(22)21(2)18(26-21)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18-,19?,21+/m0/s1
InChIKeyRJVAMXMTACVOCT-TZARRNBISA-N
MW353.42 g/mol
LogP4.07
Rot. Bonds4

About ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate

ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134907718) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID134907718
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)N1C([C@]2(C)O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-3-24-20(23)22-17(15-10-6-4-7-11-15)14-25-19(22)21(2)18(26-21)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18-,19?,21+/m0/s1
InChIKeyRJVAMXMTACVOCT-TZARRNBISA-N
XLogP4.07
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
US9611232, Example 32
CID 90134544
1-Benzyl-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 21149919
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
1-Methyl-2,3-diphenylpyrrolidin-3-yl propanoate
CID 21149891
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
tert-butyl (2R,3S)-6-hydroxy-2,3-diphenylmorpholine-4-carboxylate
CID 389882
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
(4S,5R)-3-ethenyl-4,5-diphenyl-1,3-oxazolidin-2-one
CID 10999952

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate (CID 134907718) is ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)N1C([C@]2(C)O[C@H]2c2ccccc2)OC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RJVAMXMTACVOCT-TZARRNBISA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-24-20(23)22-17(15-10-6-4-7-11-15)14-25-19(22)21(2)18(26-21)16-12-8-5-9-13-16/h4-13,17-19H,3,14H2,1-2H3/t17-,18-,19?,21+/m0/s1.
What are the key properties of ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate?
ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]-4-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134907718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).