pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate

C12H14N2O2 — CID 177169009

IUPACpyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OCc1cccnc1)C1C2CNC1C2
InChIInChI=1S/C12H14N2O2/c15-12(11-9-4-10(11)14-6-9)16-7-8-2-1-3-13-5-8/h1-3,5,9-11,14H,4,6-7H2
InChIKeyOEFDXVZCMKYAGH-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.73
Rot. Bonds3

About pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate

pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate (PubChem CID 177169009) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate
PubChem CID177169009
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namepyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate
SMILESO=C(OCc1cccnc1)C1C2CNC1C2
InChIInChI=1S/C12H14N2O2/c15-12(11-9-4-10(11)14-6-9)16-7-8-2-1-3-13-5-8/h1-3,5,9-11,14H,4,6-7H2
InChIKeyOEFDXVZCMKYAGH-UHFFFAOYSA-N
XLogP0.73
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3S,4S,5S,6S)-3,6-bis(pyridin-3-ylmethoxycarbonyl)bicyclo[2.2.2]oct-7-ene-2,5-dicarboxylic acid
CID 98155932
(3aS,6aR)-2-(pyridin-3-ylmethoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 167951875
benzyl N-(2-azabicyclo[2.1.1]hexan-5-yl)carbamate
CID 122156999
pyridin-3-ylmethyl 2-ethylbutanoate
CID 78841882
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
[4-(pyridin-3-ylmethoxy)phenyl]methyl 1,3-dithiane-2-carboxylate
CID 166237899
1-hydroxypyrrolidine-2,5-dione;pyridin-3-ylmethyl hydrogen carbonate
CID 67459347
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172
1-(3-bicyclo[3.1.0]hexanyl)-2-pyridin-3-ylethanone
CID 115799097
2,4-dimethyl-5-oxo-5-(pyridin-3-ylmethoxy)pentanoic acid
CID 70449179
pyridin-3-ylmethyl (2S)-2-amino-2-hydroxy-3-methylbutanoate
CID 140969676
pyridin-3-ylmethyl (2S)-2,3-diamino-2-methyl-3-oxopropanoate
CID 69135337

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate (CID 177169009) is pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate is O=C(OCc1cccnc1)C1C2CNC1C2.
What is the InChIKey of pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
The InChIKey is OEFDXVZCMKYAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(11-9-4-10(11)14-6-9)16-7-8-2-1-3-13-5-8/h1-3,5,9-11,14H,4,6-7H2.
What are the key properties of pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate?
pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-azabicyclo[2.1.1]hexane-5-carboxylate is sourced from PubChem (CID 177169009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).