3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride

C12H16ClN3O2 — CID 140596097

IUPAC3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(ON1C2CCC1CNC2)c1cccnc1
InChIInChI=1S/C12H15N3O2.ClH/c16-12(9-2-1-5-13-6-9)17-15-10-3-4-11(15)8-14-7-10;/h1-2,5-6,10-11,14H,3-4,7-8H2;1H
InChIKeyYOBOQFZSKMHRBM-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.01
Rot. Bonds2

About 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride

3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride (PubChem CID 140596097) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride
PubChem CID140596097
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(ON1C2CCC1CNC2)c1cccnc1
InChIInChI=1S/C12H15N3O2.ClH/c16-12(9-2-1-5-13-6-9)17-15-10-3-4-11(15)8-14-7-10;/h1-2,5-6,10-11,14H,3-4,7-8H2;1H
InChIKeyYOBOQFZSKMHRBM-UHFFFAOYSA-N
XLogP1.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride (CID 140596097) is 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride is Cl.O=C(ON1C2CCC1CNC2)c1cccnc1.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride?
The InChIKey is YOBOQFZSKMHRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2.ClH/c16-12(9-2-1-5-13-6-9)17-15-10-3-4-11(15)8-14-7-10;/h1-2,5-6,10-11,14H,3-4,7-8H2;1H.
What are the key properties of 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride?
3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride has a molecular weight of 269.73 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octan-8-yl pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 140596097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).