2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid

C15H19N3O5 — CID 126477711

IUPAC2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid
SMILESNCC(=O)Nc1c2c(nc3c1CCC3)CCC2.O=C(O)C(=O)O
InChIInChI=1S/C13H17N3O.C2H2O4/c14-7-12(17)16-13-8-3-1-5-10(8)15-11-6-2-4-9(11)13;3-1(4)2(5)6/h1-7,14H2,(H,15,16,17);(H,3,4)(H,5,6)
InChIKeyUBDFXJHNWJOUEL-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.11
Rot. Bonds2

About 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid

2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid (PubChem CID 126477711) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid
PubChem CID126477711
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid
SMILESNCC(=O)Nc1c2c(nc3c1CCC3)CCC2.O=C(O)C(=O)O
InChIInChI=1S/C13H17N3O.C2H2O4/c14-7-12(17)16-13-8-3-1-5-10(8)15-11-6-2-4-9(11)13;3-1(4)2(5)6/h1-7,14H2,(H,15,16,17);(H,3,4)(H,5,6)
InChIKeyUBDFXJHNWJOUEL-UHFFFAOYSA-N
XLogP0.11
TPSA142.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid?
The IUPAC name of 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid (CID 126477711) is 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid?
The canonical SMILES for 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid is NCC(=O)Nc1c2c(nc3c1CCC3)CCC2.O=C(O)C(=O)O.
What is the InChIKey of 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid?
The InChIKey is UBDFXJHNWJOUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C2H2O4/c14-7-12(17)16-13-8-3-1-5-10(8)15-11-6-2-4-9(11)13;3-1(4)2(5)6/h1-7,14H2,(H,15,16,17);(H,3,4)(H,5,6).
What are the key properties of 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid?
2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid has a molecular weight of 321.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)acetamide;oxalic acid is sourced from PubChem (CID 126477711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).