methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate

C10H15NO2 — CID 19848691

IUPACmethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCCN(C1)C2
InChIInChI=1S/C10H15NO2/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3
InChIKeyDAGGUMPBADLYOF-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.81
Rot. Bonds1

About methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate

methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate (PubChem CID 19848691) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
PubChem CID19848691
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate
SMILESCOC(=O)C1=CC2CCCN(C1)C2
InChIInChI=1S/C10H15NO2/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3
InChIKeyDAGGUMPBADLYOF-UHFFFAOYSA-N
XLogP0.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The IUPAC name of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate (CID 19848691) is methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate.
What is the SMILES notation for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The canonical SMILES for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate is COC(=O)C1=CC2CCCN(C1)C2.
What is the InChIKey of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
The InChIKey is DAGGUMPBADLYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9/h5,8H,2-4,6-7H2,1H3.
What are the key properties of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate?
methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate is sourced from PubChem (CID 19848691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).