1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone

C15H20FNO4S — CID 58830776

IUPAC1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCSOOc1ccc([C@H]2OC(C)(C)N(C(C)=O)[C@@H]2CF)cc1
InChIInChI=1S/C15H20FNO4S/c1-10(18)17-13(9-16)14(19-15(17,2)3)11-5-7-12(8-6-11)20-21-22-4/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1
InChIKeyHPQKIAUNLZSUQQ-ZIAGYGMSSA-N
MW329.39 g/mol
LogP3.27
Rot. Bonds5

About 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone

1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone (PubChem CID 58830776) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone
PubChem CID58830776
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone
SMILESCSOOc1ccc([C@H]2OC(C)(C)N(C(C)=O)[C@@H]2CF)cc1
InChIInChI=1S/C15H20FNO4S/c1-10(18)17-13(9-16)14(19-15(17,2)3)11-5-7-12(8-6-11)20-21-22-4/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1
InChIKeyHPQKIAUNLZSUQQ-ZIAGYGMSSA-N
XLogP3.27
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone?
The IUPAC name of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone (CID 58830776) is 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone?
The canonical SMILES for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone is CSOOc1ccc([C@H]2OC(C)(C)N(C(C)=O)[C@@H]2CF)cc1.
What is the InChIKey of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone?
The InChIKey is HPQKIAUNLZSUQQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-10(18)17-13(9-16)14(19-15(17,2)3)11-5-7-12(8-6-11)20-21-22-4/h5-8,13-14H,9H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone?
1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone has a molecular weight of 329.39 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-(4-methylsulfanylperoxyphenyl)-1,3-oxazolidin-3-yl]ethanone is sourced from PubChem (CID 58830776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).