N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide

C12H19N3O2 — CID 11943037

IUPACN'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(N)=O
InChIInChI=1S/C12H19N3O2/c1-2-8-7-15-4-3-9(8)5-10(15)6-14-12(17)11(13)16/h2,8-10H,1,3-7H2,(H2,13,16)(H,14,17)/t8-,9-,10+/m0/s1
InChIKeyYTQGRUQHLIFTJI-LPEHRKFASA-N
MW237.30 g/mol
LogP-0.52
Rot. Bonds3

About N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide

N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide (PubChem CID 11943037) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide
PubChem CID11943037
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(N)=O
InChIInChI=1S/C12H19N3O2/c1-2-8-7-15-4-3-9(8)5-10(15)6-14-12(17)11(13)16/h2,8-10H,1,3-7H2,(H2,13,16)(H,14,17)/t8-,9-,10+/m0/s1
InChIKeyYTQGRUQHLIFTJI-LPEHRKFASA-N
XLogP-0.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide?
The IUPAC name of N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide (CID 11943037) is N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C(N)=O.
What is the InChIKey of N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide?
The InChIKey is YTQGRUQHLIFTJI-LPEHRKFASA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-8-7-15-4-3-9(8)5-10(15)6-14-12(17)11(13)16/h2,8-10H,1,3-7H2,(H2,13,16)(H,14,17)/t8-,9-,10+/m0/s1.
What are the key properties of N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide?
N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide has a molecular weight of 237.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]oxamide is sourced from PubChem (CID 11943037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).