[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

C18H24F2N2O8S2 — CID 90160088

IUPAC[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(F)(COS(C)(=O)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24F2N2O8S2/c1-31(24,25)28-11-14-10-22(17(23)30-14)13-3-4-16(15(19)9-13)21-7-5-18(20,6-8-21)12-29-32(2,26)27/h3-4,9,14H,5-8,10-12H2,1-2H3/t14-/m1/s1
InChIKeyDCKRPGFDCIFGDN-CQSZACIVSA-N
MW498.53 g/mol
LogP1.41
Rot. Bonds8

About [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate

[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (PubChem CID 90160088) has the molecular formula C18H24F2N2O8S2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
PubChem CID90160088
Molecular FormulaC18H24F2N2O8S2
Molecular Weight498.53 g/mol
Exact Mass498.09
IUPAC Name[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(F)(COS(C)(=O)=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H24F2N2O8S2/c1-31(24,25)28-11-14-10-22(17(23)30-14)13-3-4-16(15(19)9-13)21-7-5-18(20,6-8-21)12-29-32(2,26)27/h3-4,9,14H,5-8,10-12H2,1-2H3/t14-/m1/s1
InChIKeyDCKRPGFDCIFGDN-CQSZACIVSA-N
XLogP1.41
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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
2-[1-[2-fluoro-4-[(5R)-5-(methylsulfonyloxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperidin-4-yl]-2-isocyanoacetic acid
CID 59754049
[3-[3-fluoro-4-[4-(2-methoxyethyl)-3-oxopiperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 18783918
[(5R)-3-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 10760653
[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 66553602
[(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-[4-(benzotriazol-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 11661419
[3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfinate
CID 143058308
[3-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate
CID 72659431

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The IUPAC name of [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate (CID 90160088) is [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The canonical SMILES for [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CN(c2ccc(N3CCC(F)(COS(C)(=O)=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
The InChIKey is DCKRPGFDCIFGDN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24F2N2O8S2/c1-31(24,25)28-11-14-10-22(17(23)30-14)13-3-4-16(15(19)9-13)21-7-5-18(20,6-8-21)12-29-32(2,26)27/h3-4,9,14H,5-8,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate?
[(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate has a molecular weight of 498.53 g/mol, XLogP of 1.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[3-fluoro-4-[4-fluoro-4-(methylsulfonyloxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 90160088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).