5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate

C17H28N2O3 — CID 11943387

IUPAC5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-]
InChIInChI=1S/C17H28N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h4,12-14H,1,5-11H2,2-3H3,(H,18,20)(H,21,22)/t12-,13-,14+/m0/s1
InChIKeyMYICJSDHEXPXIY-MELADBBJSA-N
MW308.42 g/mol
LogP-0.86
Rot. Bonds7

About 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate

5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 11943387) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
PubChem CID11943387
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-]
InChIInChI=1S/C17H28N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h4,12-14H,1,5-11H2,2-3H3,(H,18,20)(H,21,22)/t12-,13-,14+/m0/s1
InChIKeyMYICJSDHEXPXIY-MELADBBJSA-N
XLogP-0.86
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 5-0.86
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 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate (CID 11943387) is 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)CC(=O)[O-].
What is the InChIKey of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is MYICJSDHEXPXIY-MELADBBJSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-4-12-11-19-6-5-13(12)7-14(19)10-18-15(20)8-17(2,3)9-16(21)22/h4,12-14H,1,5-11H2,2-3H3,(H,18,20)(H,21,22)/t12-,13-,14+/m0/s1.
What are the key properties of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate?
5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 308.42 g/mol, XLogP of -0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 11943387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).