methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate

C9H13NO2 — CID 19795970

IUPACmethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCN(C1)C2
InChIInChI=1S/C9H13NO2/c1-12-9(11)8-4-7-2-3-10(5-7)6-8/h4,7H,2-3,5-6H2,1H3
InChIKeyZZIYLVCIMJMLLL-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.42
Rot. Bonds1

About methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate

methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate (PubChem CID 19795970) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
PubChem CID19795970
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCN(C1)C2
InChIInChI=1S/C9H13NO2/c1-12-9(11)8-4-7-2-3-10(5-7)6-8/h4,7H,2-3,5-6H2,1H3
InChIKeyZZIYLVCIMJMLLL-UHFFFAOYSA-N
XLogP0.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The IUPAC name of methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate (CID 19795970) is methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate.
What is the SMILES notation for methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The canonical SMILES for methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate is COC(=O)C1=CC2CCN(C1)C2.
What is the InChIKey of methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
The InChIKey is ZZIYLVCIMJMLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-9(11)8-4-7-2-3-10(5-7)6-8/h4,7H,2-3,5-6H2,1H3.
What are the key properties of methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate?
methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-azabicyclo[3.2.1]oct-3-ene-3-carboxylate is sourced from PubChem (CID 19795970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).