2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H16N4O2 — CID 80508660

IUPAC2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20)
InChIKeyURNWUMGSRSLVEU-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.57
Rot. Bonds3

About 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 80508660) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID80508660
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20)
InChIKeyURNWUMGSRSLVEU-UHFFFAOYSA-N
XLogP1.57
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-(3-bromo-4-cyanophenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 107275569
1-(4-cyanopyridazin-3-yl)azetidine-3-carboxylic acid
CID 80508256
3-[1-(4-cyanopyridazin-3-yl)piperidin-4-yl]oxypropanoic acid
CID 80508688
2-[8-(2-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609128
1-(4-cyanopyridazin-3-yl)piperidine-3-carboxylic acid
CID 80507826
2-[8-(5-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609055
2-[8-(7H-purin-6-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610586
3-[4-(aminomethyl)piperidin-1-yl]pyridazine-4-carbonitrile
CID 80515322
2-[8-(4,6-dimethylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608328
2-[8-(1,2-oxazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 115278684
2-[1-(3-cyano-2-pyridinyl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66879804
2-[8-(6-methoxy-5-methylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610370

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 80508660) is 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is N#Cc1ccnnc1N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is URNWUMGSRSLVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-8-10-3-4-16-17-14(10)18-11-1-2-12(18)6-9(5-11)7-13(19)20/h3-4,9,11-12H,1-2,5-7H2,(H,19,20).
What are the key properties of 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 272.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-cyanopyridazin-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 80508660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).