methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H16N2O2 — CID 129440133

IUPACmethyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1[C@H](c2cccnc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H16N2O2/c1-18-14(17)16-12-6-4-10(5-7-12)13(16)11-3-2-8-15-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3/t10-,12-,13-/m0/s1
InChIKeyQTHAYMCWTFFXIF-DRZSPHRISA-N
MW244.29 g/mol
LogP2.54
Rot. Bonds1

About methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 129440133) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID129440133
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1[C@H](c2cccnc2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H16N2O2/c1-18-14(17)16-12-6-4-10(5-7-12)13(16)11-3-2-8-15-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3/t10-,12-,13-/m0/s1
InChIKeyQTHAYMCWTFFXIF-DRZSPHRISA-N
XLogP2.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

2-methyl-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene
CID 18694213
methyl (1R,2R,4S)-2-pyridin-3-yl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10657207
benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 563561
benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981
methyl (3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylate
CID 58291565
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
1-methoxycarbonyl-5-pyridin-3-yl-5,6-dihydrotetrazine-2-carboxylic acid
CID 175115188
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
(2S)-3-acetyl-4-hydroxy-2-pyridin-3-yl-1,2-dihydropyrrol-5-one
CID 7235878
N-(2-methoxyphenyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120754525
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 129440133) is methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)N1[C@H](c2cccnc2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is QTHAYMCWTFFXIF-DRZSPHRISA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-14(17)16-12-6-4-10(5-7-12)13(16)11-3-2-8-15-9-11/h2-4,6,8-10,12-13H,5,7H2,1H3/t10-,12-,13-/m0/s1.
What are the key properties of methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R)-3-pyridin-3-yl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 129440133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).