tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H28FNO9S — CID 90176455

IUPACtert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO9S/c1-8-24-12(19)16(7,17)11(27-28(21,22)23)10-9-25-15(5,6)18(10)13(20)26-14(2,3)4/h10-11H,8-9H2,1-7H3,(H,21,22,23)/t10-,11-,16-/m1/s1
InChIKeyYCEWKLIUCXXPIU-GLKRBJQHSA-N
MW429.46 g/mol
LogP1.84
Rot. Bonds6

About tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 90176455) has the molecular formula C16H28FNO9S and a molecular weight of 429.46 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID90176455
Molecular FormulaC16H28FNO9S
Molecular Weight429.46 g/mol
Exact Mass429.15
IUPAC Nametert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28FNO9S/c1-8-24-12(19)16(7,17)11(27-28(21,22)23)10-9-25-15(5,6)18(10)13(20)26-14(2,3)4/h10-11H,8-9H2,1-7H3,(H,21,22,23)/t10-,11-,16-/m1/s1
InChIKeyYCEWKLIUCXXPIU-GLKRBJQHSA-N
XLogP1.84
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 90176455) is tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)[C@](C)(F)[C@H](OS(=O)(=O)O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YCEWKLIUCXXPIU-GLKRBJQHSA-N. The full InChI is InChI=1S/C16H28FNO9S/c1-8-24-12(19)16(7,17)11(27-28(21,22)23)10-9-25-15(5,6)18(10)13(20)26-14(2,3)4/h10-11H,8-9H2,1-7H3,(H,21,22,23)/t10-,11-,16-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R,2R)-3-ethoxy-2-fluoro-2-methyl-3-oxo-1-sulfooxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90176455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).