7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H17N5O3 — CID 79316337

IUPAC7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H17N5O3/c19-12(10-6-17(16-15-10)8-4-14-5-8)18-7-1-2-11(18)9(3-7)13(20)21/h6-9,11,14H,1-5H2,(H,20,21)
InChIKeyIQOCLBRBTPCSPL-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.50
Rot. Bonds3

About 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 79316337) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID79316337
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2C(=O)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H17N5O3/c19-12(10-6-17(16-15-10)8-4-14-5-8)18-7-1-2-11(18)9(3-7)13(20)21/h6-9,11,14H,1-5H2,(H,20,21)
InChIKeyIQOCLBRBTPCSPL-UHFFFAOYSA-N
XLogP-0.50
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 79316337) is 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2C(=O)c1cn(C2CNC2)nn1.
What is the InChIKey of 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IQOCLBRBTPCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c19-12(10-6-17(16-15-10)8-4-14-5-8)18-7-1-2-11(18)9(3-7)13(20)21/h6-9,11,14H,1-5H2,(H,20,21).
What are the key properties of 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(azetidin-3-yl)triazole-4-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 79316337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).