[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate

C21H26FN3O9S — CID 90284006

IUPAC[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C21H26FN3O9S/c1-11-7-24(8-12(2)33-11)17-14(20-29-4-5-30-20)6-15-18(16(17)22)34-23-19(15)25-13(9-31-21(25)26)10-32-35(3,27)28/h6,11-13,20H,4-5,7-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyFYYCAAQJRMYICS-JHJVBQTASA-N
MW515.52 g/mol
LogP1.93
Rot. Bonds6

About [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate

[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate (PubChem CID 90284006) has the molecular formula C21H26FN3O9S and a molecular weight of 515.52 g/mol. Its IUPAC name is [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
PubChem CID90284006
Molecular FormulaC21H26FN3O9S
Molecular Weight515.52 g/mol
Exact Mass515.14
IUPAC Name[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate
SMILESC[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1
InChIInChI=1S/C21H26FN3O9S/c1-11-7-24(8-12(2)33-11)17-14(20-29-4-5-30-20)6-15-18(16(17)22)34-23-19(15)25-13(9-31-21(25)26)10-32-35(3,27)28/h6,11-13,20H,4-5,7-10H2,1-3H3/t11-,12-,13-/m1/s1
InChIKeyFYYCAAQJRMYICS-JHJVBQTASA-N
XLogP1.93
TPSA129.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The IUPAC name of [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate (CID 90284006) is [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate is C[C@@H]1CN(c2c(C3OCCO3)cc3c(N4C(=O)OC[C@@H]4COS(C)(=O)=O)noc3c2F)C[C@@H](C)O1.
What is the InChIKey of [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
The InChIKey is FYYCAAQJRMYICS-JHJVBQTASA-N. The full InChI is InChI=1S/C21H26FN3O9S/c1-11-7-24(8-12(2)33-11)17-14(20-29-4-5-30-20)6-15-18(16(17)22)34-23-19(15)25-13(9-31-21(25)26)10-32-35(3,27)28/h6,11-13,20H,4-5,7-10H2,1-3H3/t11-,12-,13-/m1/s1.
What are the key properties of [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate?
[(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate has a molecular weight of 515.52 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-2-oxo-1,3-oxazolidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 90284006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).