[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate

C20H21NO4 — CID 102000998

IUPAC[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)C[C@H](c2ccc(C)cc2)N(c2ccccc2)O1
InChIInChI=1S/C20H21NO4/c1-14-9-11-17(12-10-14)19-13-20(15(2)22,24-16(3)23)25-21(19)18-7-5-4-6-8-18/h4-12,19H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyFSJNTQBAOPECQL-UXHICEINSA-N
MW339.39 g/mol
LogP3.73
Rot. Bonds4

About [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate

[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate (PubChem CID 102000998) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate.

Molecular Properties

Compound Name[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
PubChem CID102000998
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)C[C@H](c2ccc(C)cc2)N(c2ccccc2)O1
InChIInChI=1S/C20H21NO4/c1-14-9-11-17(12-10-14)19-13-20(15(2)22,24-16(3)23)25-21(19)18-7-5-4-6-8-18/h4-12,19H,13H2,1-3H3/t19-,20+/m1/s1
InChIKeyFSJNTQBAOPECQL-UXHICEINSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The IUPAC name of [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate (CID 102000998) is [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate.
What is the SMILES notation for [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The canonical SMILES for [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate is CC(=O)O[C@@]1(C(C)=O)C[C@H](c2ccc(C)cc2)N(c2ccccc2)O1.
What is the InChIKey of [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
The InChIKey is FSJNTQBAOPECQL-UXHICEINSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-9-11-17(12-10-14)19-13-20(15(2)22,24-16(3)23)25-21(19)18-7-5-4-6-8-18/h4-12,19H,13H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate?
[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate has a molecular weight of 339.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate is sourced from PubChem (CID 102000998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).