[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C16H20F2N2O6S — CID 72659431

IUPAC[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2cc(F)c(N3CCC(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20F2N2O6S/c1-27(23,24)25-9-12-8-20(16(22)26-12)10-6-13(17)15(14(18)7-10)19-4-2-11(21)3-5-19/h6-7,11-12,21H,2-5,8-9H2,1H3
InChIKeyXZQMKKLUVOBPRN-UHFFFAOYSA-N
MW406.41 g/mol
LogP1.23
Rot. Bonds5

About [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 72659431) has the molecular formula C16H20F2N2O6S and a molecular weight of 406.41 g/mol. Its IUPAC name is [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID72659431
Molecular FormulaC16H20F2N2O6S
Molecular Weight406.41 g/mol
Exact Mass406.10
IUPAC Name[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1CN(c2cc(F)c(N3CCC(O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H20F2N2O6S/c1-27(23,24)25-9-12-8-20(16(22)26-12)10-6-13(17)15(14(18)7-10)19-4-2-11(21)3-5-19/h6-7,11-12,21H,2-5,8-9H2,1H3
InChIKeyXZQMKKLUVOBPRN-UHFFFAOYSA-N
XLogP1.23
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(5R)-3-(3,5-difluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 25133625
[(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
2-[1-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-yl]-2-isocyanoacetic acid
CID 59754049
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90160088
tert-butyl 4-[2-fluoro-4-[5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 21462626
[(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 90700530
[(5R)-3-[3,5-difluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 126495985
tert-butyl 4-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenoxy]piperidine-1-carboxylate
CID 87941318
[(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
[3-[4-(3,6-dihydro-2H-thiopyran-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 22625666

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 72659431) is [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OCC1CN(c2cc(F)c(N3CCC(O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is XZQMKKLUVOBPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O6S/c1-27(23,24)25-9-12-8-20(16(22)26-12)10-6-13(17)15(14(18)7-10)19-4-2-11(21)3-5-19/h6-7,11-12,21H,2-5,8-9H2,1H3.
What are the key properties of [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 406.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 72659431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).