2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid

C18H22N2O3 — CID 11943384

IUPAC2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h2-6,12-14H,1,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1
InChIKeyDZLCBOWVRMHHDJ-MELADBBJSA-N
MW314.38 g/mol
LogP2.01
Rot. Bonds5

About 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid

2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 11943384) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID11943384
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C18H22N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h2-6,12-14H,1,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1
InChIKeyDZLCBOWVRMHHDJ-MELADBBJSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
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 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid (CID 11943384) is 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is DZLCBOWVRMHHDJ-MELADBBJSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h2-6,12-14H,1,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1.
What are the key properties of 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid?
2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 11943384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).