3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid

C13H12N2O5 — CID 23190819

IUPAC3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
SMILESNC(=O)CC1(C(=O)O)C(=O)N2CCOc3cccc1c32
InChIInChI=1S/C13H12N2O5/c14-9(16)6-13(12(18)19)7-2-1-3-8-10(7)15(11(13)17)4-5-20-8/h1-3H,4-6H2,(H2,14,16)(H,18,19)
InChIKeyPXUXYQPNOXBSCC-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.38
Rot. Bonds3

About 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid

3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid (PubChem CID 23190819) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
PubChem CID23190819
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid
SMILESNC(=O)CC1(C(=O)O)C(=O)N2CCOc3cccc1c32
InChIInChI=1S/C13H12N2O5/c14-9(16)6-13(12(18)19)7-2-1-3-8-10(7)15(11(13)17)4-5-20-8/h1-3H,4-6H2,(H2,14,16)(H,18,19)
InChIKeyPXUXYQPNOXBSCC-UHFFFAOYSA-N
XLogP-0.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The IUPAC name of 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid (CID 23190819) is 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid.
What is the SMILES notation for 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The canonical SMILES for 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid is NC(=O)CC1(C(=O)O)C(=O)N2CCOc3cccc1c32.
What is the InChIKey of 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
The InChIKey is PXUXYQPNOXBSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c14-9(16)6-13(12(18)19)7-2-1-3-8-10(7)15(11(13)17)4-5-20-8/h1-3H,4-6H2,(H2,14,16)(H,18,19).
What are the key properties of 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid?
3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-oxoethyl)-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylic acid is sourced from PubChem (CID 23190819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).