but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H19NO2 — CID 89002796

IUPACbut-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCOC(=O)N1C2CCC1CC(C)C2
InChIInChI=1S/C13H19NO2/c1-3-4-7-16-13(15)14-11-5-6-12(14)9-10(2)8-11/h1,10-12H,4-9H2,2H3
InChIKeyUGENLCUXTIBEHR-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.41
Rot. Bonds2

About but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate

but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 89002796) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID89002796
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namebut-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCOC(=O)N1C2CCC1CC(C)C2
InChIInChI=1S/C13H19NO2/c1-3-4-7-16-13(15)14-11-5-6-12(14)9-10(2)8-11/h1,10-12H,4-9H2,2H3
InChIKeyUGENLCUXTIBEHR-UHFFFAOYSA-N
XLogP2.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 89002796) is but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCCOC(=O)N1C2CCC1CC(C)C2.
What is the InChIKey of but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UGENLCUXTIBEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-4-7-16-13(15)14-11-5-6-12(14)9-10(2)8-11/h1,10-12H,4-9H2,2H3.
What are the key properties of but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 221.30 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 89002796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).