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

C17H19NO3 — CID 72545303

IUPACmethyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1ccccc1)C2
InChIInChI=1S/C17H19NO3/c1-21-16(19)18-14-7-8-15(18)12-17(20,11-14)10-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-8,11-12H2,1H3/t14-,15+,17?
InChIKeyJHAZUAGNNLPWFY-FKEKPDDDSA-N
MW285.34 g/mol
LogP2.16
Rot. Bonds

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

methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 72545303) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID72545303
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1ccccc1)C2
InChIInChI=1S/C17H19NO3/c1-21-16(19)18-14-7-8-15(18)12-17(20,11-14)10-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-8,11-12H2,1H3/t14-,15+,17?
InChIKeyJHAZUAGNNLPWFY-FKEKPDDDSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 72545303) is methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1ccccc1)C2.
What is the InChIKey of methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JHAZUAGNNLPWFY-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-16(19)18-14-7-8-15(18)12-17(20,11-14)10-9-13-5-3-2-4-6-13/h2-6,14-15,20H,7-8,11-12H2,1H3/t14-,15+,17?.
What are the key properties of methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-hydroxy-3-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 72545303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).