(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

C20H25F2N3O6 — CID 135281032

IUPAC(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCC1(C)CC(OC(=O)C(F)(F)ON2C(=O)N3CC(c4ncco4)=CC2C3)CC(C)(C)O1
InChIInChI=1S/C20H25F2N3O6/c1-18(2)8-14(9-19(3,4)30-18)29-16(26)20(21,22)31-25-13-7-12(15-23-5-6-28-15)10-24(11-13)17(25)27/h5-7,13-14H,8-11H2,1-4H3
InChIKeyJYNRQMJJJHRRNV-UHFFFAOYSA-N
MW441.43 g/mol
LogP2.98
Rot. Bonds5

About (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate

(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (PubChem CID 135281032) has the molecular formula C20H25F2N3O6 and a molecular weight of 441.43 g/mol. Its IUPAC name is (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
PubChem CID135281032
Molecular FormulaC20H25F2N3O6
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate
SMILESCC1(C)CC(OC(=O)C(F)(F)ON2C(=O)N3CC(c4ncco4)=CC2C3)CC(C)(C)O1
InChIInChI=1S/C20H25F2N3O6/c1-18(2)8-14(9-19(3,4)30-18)29-16(26)20(21,22)31-25-13-7-12(15-23-5-6-28-15)10-24(11-13)17(25)27/h5-7,13-14H,8-11H2,1-4H3
InChIKeyJYNRQMJJJHRRNV-UHFFFAOYSA-N
XLogP2.98
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The IUPAC name of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate (CID 135281032) is (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate.
What is the SMILES notation for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The canonical SMILES for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is CC1(C)CC(OC(=O)C(F)(F)ON2C(=O)N3CC(c4ncco4)=CC2C3)CC(C)(C)O1.
What is the InChIKey of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
The InChIKey is JYNRQMJJJHRRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O6/c1-18(2)8-14(9-19(3,4)30-18)29-16(26)20(21,22)31-25-13-7-12(15-23-5-6-28-15)10-24(11-13)17(25)27/h5-7,13-14H,8-11H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate?
(2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate has a molecular weight of 441.43 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyloxan-4-yl) 2,2-difluoro-2-[[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetate is sourced from PubChem (CID 135281032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).