3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid

C10H13NO5 — CID 20548325

IUPAC3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid
SMILESCC(CC(=O)O)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C10H13NO5/c1-5(2-8(12)13)9(14)11-4-6-3-7(11)10(15)16-6/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyJKHKKCQMDMFKAC-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.38
Rot. Bonds3

About 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid

3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid (PubChem CID 20548325) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid
PubChem CID20548325
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid
SMILESCC(CC(=O)O)C(=O)N1CC2CC1C(=O)O2
InChIInChI=1S/C10H13NO5/c1-5(2-8(12)13)9(14)11-4-6-3-7(11)10(15)16-6/h5-7H,2-4H2,1H3,(H,12,13)
InChIKeyJKHKKCQMDMFKAC-UHFFFAOYSA-N
XLogP-0.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid (CID 20548325) is 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid is CC(CC(=O)O)C(=O)N1CC2CC1C(=O)O2.
What is the InChIKey of 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid?
The InChIKey is JKHKKCQMDMFKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(2-8(12)13)9(14)11-4-6-3-7(11)10(15)16-6/h5-7H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid?
3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(3-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)butanoic acid is sourced from PubChem (CID 20548325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).