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

C17H18FNO3 — CID 72545304

IUPACmethyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(F)c1)C2
InChIInChI=1S/C17H18FNO3/c1-22-16(20)19-14-5-6-15(19)11-17(21,10-14)8-7-12-3-2-4-13(18)9-12/h2-4,9,14-15,21H,5-6,10-11H2,1H3/t14-,15+,17?
InChIKeyBWMLEHOGRQOGBL-FKEKPDDDSA-N
MW303.33 g/mol
LogP2.30
Rot. Bonds

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

methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 72545304) has the molecular formula C17H18FNO3 and a molecular weight of 303.33 g/mol. Its IUPAC name is methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID72545304
Molecular FormulaC17H18FNO3
Molecular Weight303.33 g/mol
Exact Mass303.13
IUPAC Namemethyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(F)c1)C2
InChIInChI=1S/C17H18FNO3/c1-22-16(20)19-14-5-6-15(19)11-17(21,10-14)8-7-12-3-2-4-13(18)9-12/h2-4,9,14-15,21H,5-6,10-11H2,1H3/t14-,15+,17?
InChIKeyBWMLEHOGRQOGBL-FKEKPDDDSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.30
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 (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 72545304) is methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(F)c1)C2.
What is the InChIKey of methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BWMLEHOGRQOGBL-FKEKPDDDSA-N. The full InChI is InChI=1S/C17H18FNO3/c1-22-16(20)19-14-5-6-15(19)11-17(21,10-14)8-7-12-3-2-4-13(18)9-12/h2-4,9,14-15,21H,5-6,10-11H2,1H3/t14-,15+,17?.
What are the key properties of methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 303.33 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[2-(3-fluorophenyl)ethynyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 72545304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).