[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate

C17H32NO2+ — CID 134419209

IUPAC[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate
SMILESC[C@@H](OC(=O)CCC[N+]12CCC(CC1)CC2)C(C)(C)C
InChIInChI=1S/C17H32NO2/c1-14(17(2,3)4)20-16(19)6-5-10-18-11-7-15(8-12-18)9-13-18/h14-15H,5-13H2,1-4H3/q+1/t14-,15?,18?/m1/s1
InChIKeyLPQSTFQLJUFFJQ-KSTDHSDQSA-N
MW282.45 g/mol
LogP3.37
Rot. Bonds5

About [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate

[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate (PubChem CID 134419209) has the molecular formula C17H32NO2+ and a molecular weight of 282.45 g/mol. Its IUPAC name is [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate.

Molecular Properties

Compound Name[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate
PubChem CID134419209
Molecular FormulaC17H32NO2+
Molecular Weight282.45 g/mol
Exact Mass282.24
IUPAC Name[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate
SMILESC[C@@H](OC(=O)CCC[N+]12CCC(CC1)CC2)C(C)(C)C
InChIInChI=1S/C17H32NO2/c1-14(17(2,3)4)20-16(19)6-5-10-18-11-7-15(8-12-18)9-13-18/h14-15H,5-13H2,1-4H3/q+1/t14-,15?,18?/m1/s1
InChIKeyLPQSTFQLJUFFJQ-KSTDHSDQSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate with MolForge

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Related Compounds

[(2R)-3,3-dimethylbutan-2-yl] 2-[4-[3-(1-azoniabicyclo[2.2.2]octan-1-yl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]acetate
CID 134419219
bis(3,3-dimethylbutan-2-yl) pentanedioate
CID 87993219
5-O-(3,3-dimethylbutan-2-yl) 1-O-ethyl pentanedioate
CID 91718042
5-O-(3,3-dimethylbutan-2-yl) 1-O-propyl pentanedioate
CID 91708282
6-O-(3,3-dimethylbutan-2-yl) 1-O-(4-methylpentyl) hexanedioate
CID 91713968
5-O-(3,3-dimethylbutan-2-yl) 1-O-dodecyl pentanedioate
CID 91706886
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
[(2R)-1,5-bis[[(2R)-3,3-dimethylbutan-2-yl]oxy]-1,5-dioxopentan-2-yl]azanium
CID 2037335
[(2R)-3,3-dimethylbutan-2-yl] 4-hydroxy-3,3-bis(hydroxymethyl)butanoate
CID 161294071
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917
12-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(1,1,1-trifluoropropan-2-yl) dodecanedioate
CID 157102228
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862

Frequently Asked Questions

What is the IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate?
The IUPAC name of [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate (CID 134419209) is [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate.
What is the SMILES notation for [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate?
The canonical SMILES for [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate is C[C@@H](OC(=O)CCC[N+]12CCC(CC1)CC2)C(C)(C)C.
What is the InChIKey of [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate?
The InChIKey is LPQSTFQLJUFFJQ-KSTDHSDQSA-N. The full InChI is InChI=1S/C17H32NO2/c1-14(17(2,3)4)20-16(19)6-5-10-18-11-7-15(8-12-18)9-13-18/h14-15H,5-13H2,1-4H3/q+1/t14-,15?,18?/m1/s1.
What are the key properties of [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate?
[(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate has a molecular weight of 282.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3,3-dimethylbutan-2-yl] 4-(1-azoniabicyclo[2.2.2]octan-1-yl)butanoate is sourced from PubChem (CID 134419209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).