3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

C13H19NO5 — CID 141206884

IUPAC3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(C(=O)O)=C(O)C2
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-7-4-5-8(14)10(11(16)17)9(15)6-7/h7-8,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyHYIQRLIJDOFGEI-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.05
Rot. Bonds1

About 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid

3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (PubChem CID 141206884) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
PubChem CID141206884
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1C(C(=O)O)=C(O)C2
InChIInChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-7-4-5-8(14)10(11(16)17)9(15)6-7/h7-8,15H,4-6H2,1-3H3,(H,16,17)
InChIKeyHYIQRLIJDOFGEI-UHFFFAOYSA-N
XLogP2.05
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid (CID 141206884) is 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC1C(C(=O)O)=C(O)C2.
What is the InChIKey of 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
The InChIKey is HYIQRLIJDOFGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(2,3)19-12(18)14-7-4-5-8(14)10(11(16)17)9(15)6-7/h7-8,15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid?
3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 141206884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).