2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid

C11H14N4O3 — CID 66289386

IUPAC2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CC3CCC2C3)nn1
InChIInChI=1S/C11H14N4O3/c16-10(17)6-14-5-9(12-13-14)11(18)15-4-7-1-2-8(15)3-7/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyZOKWFLMTYIHSOY-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.01
Rot. Bonds3

About 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid

2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid (PubChem CID 66289386) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid
PubChem CID66289386
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N2CC3CCC2C3)nn1
InChIInChI=1S/C11H14N4O3/c16-10(17)6-14-5-9(12-13-14)11(18)15-4-7-1-2-8(15)3-7/h5,7-8H,1-4,6H2,(H,16,17)
InChIKeyZOKWFLMTYIHSOY-UHFFFAOYSA-N
XLogP-0.01
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid (CID 66289386) is 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N2CC3CCC2C3)nn1.
What is the InChIKey of 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid?
The InChIKey is ZOKWFLMTYIHSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-10(17)6-14-5-9(12-13-14)11(18)15-4-7-1-2-8(15)3-7/h5,7-8H,1-4,6H2,(H,16,17).
What are the key properties of 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid?
2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid has a molecular weight of 250.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-azabicyclo[2.2.1]heptane-2-carbonyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66289386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).