3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C21H19F3N4O6S — CID 146191871

IUPAC3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCCOC(=O)C(Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F
InChIInChI=1S/C21H19F3N4O6S/c1-2-32-18(29)16(21(22,23)24)33-13-4-3-12(17-25-5-6-35-17)15-14(13)26-19(34-15)27-8-10-7-11(9-27)28(10)20(30)31/h3-6,10-11,16H,2,7-9H2,1H3,(H,30,31)
InChIKeyQDWXIBLNTWWVJJ-UHFFFAOYSA-N
MW512.47 g/mol
LogP3.77
Rot. Bonds6

About 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146191871) has the molecular formula C21H19F3N4O6S and a molecular weight of 512.47 g/mol. Its IUPAC name is 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID146191871
Molecular FormulaC21H19F3N4O6S
Molecular Weight512.47 g/mol
Exact Mass512.10
IUPAC Name3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESCCOC(=O)C(Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F
InChIInChI=1S/C21H19F3N4O6S/c1-2-32-18(29)16(21(22,23)24)33-13-4-3-12(17-25-5-6-35-17)15-14(13)26-19(34-15)27-8-10-7-11(9-27)28(10)20(30)31/h3-6,10-11,16H,2,7-9H2,1H3,(H,30,31)
InChIKeyQDWXIBLNTWWVJJ-UHFFFAOYSA-N
XLogP3.77
TPSA118.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146191871) is 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is CCOC(=O)C(Oc1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)O)nc12)C(F)(F)F.
What is the InChIKey of 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is QDWXIBLNTWWVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O6S/c1-2-32-18(29)16(21(22,23)24)33-13-4-3-12(17-25-5-6-35-17)15-14(13)26-19(34-15)27-8-10-7-11(9-27)28(10)20(30)31/h3-6,10-11,16H,2,7-9H2,1H3,(H,30,31).
What are the key properties of 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?
3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 512.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146191871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).