2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid

C11H15NO3 — CID 130878180

IUPAC2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C2CCC1CC2)C(=O)O
InChIInChI=1S/C11H15NO3/c1-7(11(14)15)6-12-9-4-2-8(3-5-9)10(12)13/h8-9H,1-6H2,(H,14,15)
InChIKeyZPACYKAMIAKLPB-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.03
Rot. Bonds3

About 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid

2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid (PubChem CID 130878180) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid
PubChem CID130878180
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1C(=O)C2CCC1CC2)C(=O)O
InChIInChI=1S/C11H15NO3/c1-7(11(14)15)6-12-9-4-2-8(3-5-9)10(12)13/h8-9H,1-6H2,(H,14,15)
InChIKeyZPACYKAMIAKLPB-UHFFFAOYSA-N
XLogP1.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid (CID 130878180) is 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid is C=C(CN1C(=O)C2CCC1CC2)C(=O)O.
What is the InChIKey of 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid?
The InChIKey is ZPACYKAMIAKLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(11(14)15)6-12-9-4-2-8(3-5-9)10(12)13/h8-9H,1-6H2,(H,14,15).
What are the key properties of 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid?
2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid has a molecular weight of 209.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-2-azabicyclo[2.2.2]octan-2-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 130878180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).