1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

C13H20ClN3O2 — CID 69331810

IUPAC1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@H]1N[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C13H19N3O2.ClH/c14-7-9-2-1-5-16(9)13(18)12-10-4-3-8(15-12)6-11(10)17;/h8-12,15,17H,1-6H2;1H/t8-,9?,10+,11+,12-;/m0./s1
InChIKeyBSTOTEXATQCDHE-RMLPJRGHSA-N
MW285.78 g/mol
LogP0.42
Rot. Bonds1

About 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 69331810) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID69331810
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@H]1N[C@H]2CC[C@@H]1[C@H](O)C2
InChIInChI=1S/C13H19N3O2.ClH/c14-7-9-2-1-5-16(9)13(18)12-10-4-3-8(15-12)6-11(10)17;/h8-12,15,17H,1-6H2;1H/t8-,9?,10+,11+,12-;/m0./s1
InChIKeyBSTOTEXATQCDHE-RMLPJRGHSA-N
XLogP0.42
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 69331810) is 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#CC1CCCN1C(=O)[C@H]1N[C@H]2CC[C@@H]1[C@H](O)C2.
What is the InChIKey of 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is BSTOTEXATQCDHE-RMLPJRGHSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c14-7-9-2-1-5-16(9)13(18)12-10-4-3-8(15-12)6-11(10)17;/h8-12,15,17H,1-6H2;1H/t8-,9?,10+,11+,12-;/m0./s1.
What are the key properties of 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 69331810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).