2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

C14H22N2O3S — CID 73149452

IUPAC2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC=CC1CN2CCC1CC2CNC(=O)CSCC(=O)O
InChIInChI=1S/C14H22N2O3S/c1-2-10-7-16-4-3-11(10)5-12(16)6-15-13(17)8-20-9-14(18)19/h2,10-12H,1,3-9H2,(H,15,17)(H,18,19)
InChIKeyIXYQAJFIWSBROE-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.82
Rot. Bonds7

About 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 73149452) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID73149452
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC=CC1CN2CCC1CC2CNC(=O)CSCC(=O)O
InChIInChI=1S/C14H22N2O3S/c1-2-10-7-16-4-3-11(10)5-12(16)6-15-13(17)8-20-9-14(18)19/h2,10-12H,1,3-9H2,(H,15,17)(H,18,19)
InChIKeyIXYQAJFIWSBROE-UHFFFAOYSA-N
XLogP0.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943388
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 15907576
N-[4-[[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162962594
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 73149159
2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
CID 15907587
N-[[(2S)-5-(2-octylsulfanylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]but-3-enamide
CID 59129880

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 73149452) is 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is C=CC1CN2CCC1CC2CNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IXYQAJFIWSBROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-2-10-7-16-4-3-11(10)5-12(16)6-15-13(17)8-20-9-14(18)19/h2,10-12H,1,3-9H2,(H,15,17)(H,18,19).
What are the key properties of 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 298.41 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 73149452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).