methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C9H13NO3 — CID 19600290

IUPACmethyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h2-3,6-8,11H,4-5H2,1H3
InChIKeyVIUMZTLQMQIUGI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.37
Rot. Bonds

About methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 19600290) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID19600290
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)N1CC2C=CC1C(O)C2
InChIInChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h2-3,6-8,11H,4-5H2,1H3
InChIKeyVIUMZTLQMQIUGI-UHFFFAOYSA-N
XLogP0.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 19600290) is methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)N1CC2C=CC1C(O)C2.
What is the InChIKey of methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VIUMZTLQMQIUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(12)10-5-6-2-3-7(10)8(11)4-6/h2-3,6-8,11H,4-5H2,1H3.
What are the key properties of methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 19600290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).