[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate

C20H17F4NO5 — CID 102175293

IUPAC[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate
SMILESO=C(ON1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]([C@H](O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C20H17F4NO5/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)30-25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17+/m0/s1
InChIKeyVIVXQOUASKFLGV-GVDBMIGSSA-N
MW427.35 g/mol
LogP3.56
Rot. Bonds6

About [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate

[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate (PubChem CID 102175293) has the molecular formula C20H17F4NO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate.

Molecular Properties

Compound Name[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate
PubChem CID102175293
Molecular FormulaC20H17F4NO5
Molecular Weight427.35 g/mol
Exact Mass427.10
IUPAC Name[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate
SMILESO=C(ON1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]([C@H](O)c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C20H17F4NO5/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)30-25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17+/m0/s1
InChIKeyVIVXQOUASKFLGV-GVDBMIGSSA-N
XLogP3.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate?
The IUPAC name of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate (CID 102175293) is [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate.
What is the SMILES notation for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate?
The canonical SMILES for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate is O=C(ON1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H]([C@H](O)c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate?
The InChIKey is VIVXQOUASKFLGV-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H17F4NO5/c21-14-8-6-13(7-9-14)17(26)16(20(22,23)24)18(27)30-25-15(11-29-19(25)28)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16+,17+/m0/s1.
What are the key properties of [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate?
[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate has a molecular weight of 427.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl] (2R)-3,3,3-trifluoro-2-[(S)-(4-fluorophenyl)-hydroxymethyl]propanoate is sourced from PubChem (CID 102175293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).