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

C15H24N2O3 — CID 11943381

IUPAC5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h2,11-13H,1,3-10H2,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyKMLOGYYVPPXAGY-RWMBFGLXSA-N
MW280.37 g/mol
LogP-1.50
Rot. Bonds7

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

5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate (PubChem CID 11943381) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
PubChem CID11943381
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)[O-]
InChIInChI=1S/C15H24N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h2,11-13H,1,3-10H2,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1
InChIKeyKMLOGYYVPPXAGY-RWMBFGLXSA-N
XLogP-1.50
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-1.50
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]-5-oxopentanoate?
The IUPAC name of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate (CID 11943381) is 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
The canonical SMILES for 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)[O-].
What is the InChIKey of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
The InChIKey is KMLOGYYVPPXAGY-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-2-11-10-17-7-6-12(11)8-13(17)9-16-14(18)4-3-5-15(19)20/h2,11-13H,1,3-10H2,(H,16,18)(H,19,20)/t11-,12-,13+/m0/s1.
What are the key properties of 5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate?
5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate has a molecular weight of 280.37 g/mol, XLogP of -1.50, 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]-5-oxopentanoate is sourced from PubChem (CID 11943381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).