(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

C10H12N2O — CID 118859487

IUPAC(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)nc1
InChIInChI=1S/C10H12N2O/c1-2-4-11-8(3-1)10-9-5-7(13-10)6-12-9/h1-4,7,9-10,12H,5-6H2/t7-,9-,10+/m0/s1
InChIKeyIRCBMXZFJSHIJV-UJNFCWOMSA-N
MW176.22 g/mol
LogP0.88
Rot. Bonds1

About (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 118859487) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID118859487
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)nc1
InChIInChI=1S/C10H12N2O/c1-2-4-11-8(3-1)10-9-5-7(13-10)6-12-9/h1-4,7,9-10,12H,5-6H2/t7-,9-,10+/m0/s1
InChIKeyIRCBMXZFJSHIJV-UJNFCWOMSA-N
XLogP0.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane (CID 118859487) is (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is c1ccc([C@H]2O[C@@H]3CN[C@H]2C3)nc1.
What is the InChIKey of (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is IRCBMXZFJSHIJV-UJNFCWOMSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-4-11-8(3-1)10-9-5-7(13-10)6-12-9/h1-4,7,9-10,12H,5-6H2/t7-,9-,10+/m0/s1.
What are the key properties of (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 176.22 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-3-pyridin-2-yl-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118859487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).