2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid

C16H18N2O4 — CID 19108506

IUPAC2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid
SMILESCCC(=O)NC1(C(=O)O)Cc2cccc3c2N(CCC3)C1=O
InChIInChI=1S/C16H18N2O4/c1-2-12(19)17-16(15(21)22)9-11-6-3-5-10-7-4-8-18(13(10)11)14(16)20/h3,5-6H,2,4,7-9H2,1H3,(H,17,19)(H,21,22)
InChIKeyDSVOAEFPJDUZIA-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.87
Rot. Bonds3

About 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid

2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid (PubChem CID 19108506) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid
PubChem CID19108506
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid
SMILESCCC(=O)NC1(C(=O)O)Cc2cccc3c2N(CCC3)C1=O
InChIInChI=1S/C16H18N2O4/c1-2-12(19)17-16(15(21)22)9-11-6-3-5-10-7-4-8-18(13(10)11)14(16)20/h3,5-6H,2,4,7-9H2,1H3,(H,17,19)(H,21,22)
InChIKeyDSVOAEFPJDUZIA-UHFFFAOYSA-N
XLogP0.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid?
The IUPAC name of 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid (CID 19108506) is 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid.
What is the SMILES notation for 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid?
The canonical SMILES for 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid is CCC(=O)NC1(C(=O)O)Cc2cccc3c2N(CCC3)C1=O.
What is the InChIKey of 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid?
The InChIKey is DSVOAEFPJDUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-2-12(19)17-16(15(21)22)9-11-6-3-5-10-7-4-8-18(13(10)11)14(16)20/h3,5-6H,2,4,7-9H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid?
2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(propanoylamino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3-carboxylic acid is sourced from PubChem (CID 19108506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).