[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C16H18FNO6S — CID 90700530

IUPAC[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(C3CC=CCO3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FNO6S/c1-25(20,21)23-10-12-9-18(16(19)24-12)11-5-6-13(14(17)8-11)15-4-2-3-7-22-15/h2-3,5-6,8,12,15H,4,7,9-10H2,1H3/t12-,15?/m1/s1
InChIKeyHUCCWYVXLFQANO-KEKZHRQWSA-N
MW371.39 g/mol
LogP2.14
Rot. Bonds5

About [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 90700530) has the molecular formula C16H18FNO6S and a molecular weight of 371.39 g/mol. Its IUPAC name is [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID90700530
Molecular FormulaC16H18FNO6S
Molecular Weight371.39 g/mol
Exact Mass371.08
IUPAC Name[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(C3CC=CCO3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18FNO6S/c1-25(20,21)23-10-12-9-18(16(19)24-12)11-5-6-13(14(17)8-11)15-4-2-3-7-22-15/h2-3,5-6,8,12,15H,4,7,9-10H2,1H3/t12-,15?/m1/s1
InChIKeyHUCCWYVXLFQANO-KEKZHRQWSA-N
XLogP2.14
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54325845
[(5R)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 154776170
[3-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 14368941
[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 25133625
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
2-[3-(3-fluoro-4-methylphenyl)-2-oxo-1,3-oxazolidin-5-yl]ethyl methanesulfonate
CID 87281379
[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22625666
[(5R)-3-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 11661419
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
[(5R)-3-[4-(6,6-dimethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 59754043

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 90700530) is [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(c2ccc(C3CC=CCO3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is HUCCWYVXLFQANO-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H18FNO6S/c1-25(20,21)23-10-12-9-18(16(19)24-12)11-5-6-13(14(17)8-11)15-4-2-3-7-22-15/h2-3,5-6,8,12,15H,4,7,9-10H2,1H3/t12-,15?/m1/s1.
What are the key properties of [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 371.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 90700530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).