[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

C18H33N2O2+ — CID 6564403

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCC(C)C1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C18H33N2O2/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20/h14-17H,4-13H2,1-3H3/q+1/t15-,16?,17+/m0/s1
InChIKeyZJMONDWELKSROR-RPCGPGEBSA-N
MW309.47 g/mol
LogP2.14
Rot. Bonds4

About [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (PubChem CID 6564403) has the molecular formula C18H33N2O2+ and a molecular weight of 309.47 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
PubChem CID6564403
Molecular FormulaC18H33N2O2+
Molecular Weight309.47 g/mol
Exact Mass309.25
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate
SMILESCC(C)C1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C18H33N2O2/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20/h14-17H,4-13H2,1-3H3/q+1/t15-,16?,17+/m0/s1
InChIKeyZJMONDWELKSROR-RPCGPGEBSA-N
XLogP2.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate chloride
CID 44655220
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate (CID 6564403) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is CC(C)C1CC[C@H](C)C[C@H]1OC(=O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
The InChIKey is ZJMONDWELKSROR-RPCGPGEBSA-N. The full InChI is InChI=1S/C18H33N2O2/c1-14(2)16-5-4-15(3)12-17(16)22-18(21)13-20-9-6-19(7-10-20)8-11-20/h14-17H,4-13H2,1-3H3/q+1/t15-,16?,17+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate has a molecular weight of 309.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)acetate is sourced from PubChem (CID 6564403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).