methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H20N2O3 — CID 72545553

IUPACmethyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)n1)C2
InChIInChI=1S/C17H20N2O3/c1-12-4-3-5-13(18-12)8-9-17(21)10-14-6-7-15(11-17)19(14)16(20)22-2/h3-5,14-15,21H,6-7,10-11H2,1-2H3/t14-,15+,17?
InChIKeyYEGUSEFGJLYAGV-FKEKPDDDSA-N
MW300.36 g/mol
LogP1.87
Rot. Bonds

About methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 72545553) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID72545553
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)n1)C2
InChIInChI=1S/C17H20N2O3/c1-12-4-3-5-13(18-12)8-9-17(21)10-14-6-7-15(11-17)19(14)16(20)22-2/h3-5,14-15,21H,6-7,10-11H2,1-2H3/t14-,15+,17?
InChIKeyYEGUSEFGJLYAGV-FKEKPDDDSA-N
XLogP1.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 72545553) is methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)n1)C2.
What is the InChIKey of methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YEGUSEFGJLYAGV-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-4-3-5-13(18-12)8-9-17(21)10-14-6-7-15(11-17)19(14)16(20)22-2/h3-5,14-15,21H,6-7,10-11H2,1-2H3/t14-,15+,17?.
What are the key properties of methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-hydroxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 72545553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).