6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C10H13NO4 — CID 12834808

IUPAC6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=CCC12
InChIInChI=1S/C10H13NO4/c1-10(2,15)7-5-3-4-6(9(13)14)11(5)8(7)12/h4-5,7,15H,3H2,1-2H3,(H,13,14)
InChIKeyIQGGLDKBMRZOLF-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.04
Rot. Bonds2

About 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 12834808) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID12834808
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(C)(O)C1C(=O)N2C(C(=O)O)=CCC12
InChIInChI=1S/C10H13NO4/c1-10(2,15)7-5-3-4-6(9(13)14)11(5)8(7)12/h4-5,7,15H,3H2,1-2H3,(H,13,14)
InChIKeyIQGGLDKBMRZOLF-UHFFFAOYSA-N
XLogP-0.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 12834808) is 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(C)(O)C1C(=O)N2C(C(=O)O)=CCC12.
What is the InChIKey of 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IQGGLDKBMRZOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-10(2,15)7-5-3-4-6(9(13)14)11(5)8(7)12/h4-5,7,15H,3H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 12834808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).