5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid

C17H28N2O3 — CID 11943388

IUPAC5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=C[C@H]1CN2CC[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
LogP1.89
Rot. Bonds7

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

5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 11943388) 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-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID11943388
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC=C[C@H]1CN2CC[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
XLogP1.89
TPSA69.64 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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943350
5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 11943382
5-[[(2R,4S,5S)-5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943476
5-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 11943346
5-[[(2R,4S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
CID 11943349
5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoate
CID 11943381
2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetate
CID 11943385
2-[1-[2-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 11943386
5-[[(2R,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
CID 11943387
5-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-5-oxopentanoic acid
CID 21175385
5-[[(2R,4R,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoate
CID 21175388
5-[[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 21175389

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 11943388) is 5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is C=C[C@H]1CN2CC[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-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
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-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 308.42 g/mol, XLogP of 1.89, 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-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 11943388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).