5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid

C11H14N2O6 — CID 102689263

IUPAC5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H14N2O6/c12-8(14)4-1-5(11(17)18)13-9(15)6-2-3-7(19-6)10(13)16/h5-7H,1-4H2,(H2,12,14)(H,17,18)
InChIKeyCDCCPHHPVSFIHU-UHFFFAOYSA-N
MW270.24 g/mol
LogP-1.38
Rot. Bonds5

About 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid

5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid (PubChem CID 102689263) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
PubChem CID102689263
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C11H14N2O6/c12-8(14)4-1-5(11(17)18)13-9(15)6-2-3-7(19-6)10(13)16/h5-7H,1-4H2,(H2,12,14)(H,17,18)
InChIKeyCDCCPHHPVSFIHU-UHFFFAOYSA-N
XLogP-1.38
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid (CID 102689263) is 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid is NC(=O)CCC(C(=O)O)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid?
The InChIKey is CDCCPHHPVSFIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c12-8(14)4-1-5(11(17)18)13-9(15)6-2-3-7(19-6)10(13)16/h5-7H,1-4H2,(H2,12,14)(H,17,18).
What are the key properties of 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid?
5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid has a molecular weight of 270.24 g/mol, XLogP of -1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5-oxopentanoic acid is sourced from PubChem (CID 102689263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).