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

C18H21NO2 — CID 72546271

IUPACmethyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C18H21NO2/c1-13-4-3-5-14(10-13)6-7-15-11-16-8-9-17(12-15)19(16)18(20)21-2/h3-5,10,15-17H,8-9,11-12H2,1-2H3/t15?,16-,17+
InChIKeyDYEYKXFSEARFGA-ALOPSCKCSA-N
MW283.37 g/mol
LogP3.36
Rot. Bonds

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

methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 72546271) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID72546271
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1CC(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C18H21NO2/c1-13-4-3-5-14(10-13)6-7-15-11-16-8-9-17(12-15)19(16)18(20)21-2/h3-5,10,15-17H,8-9,11-12H2,1-2H3/t15?,16-,17+
InChIKeyDYEYKXFSEARFGA-ALOPSCKCSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 72546271) is methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1CC(C#Cc1cccc(C)c1)C2.
What is the InChIKey of methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DYEYKXFSEARFGA-ALOPSCKCSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-4-3-5-14(10-13)6-7-15-11-16-8-9-17(12-15)19(16)18(20)21-2/h3-5,10,15-17H,8-9,11-12H2,1-2H3/t15?,16-,17+.
What are the key properties of methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 72546271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).