1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate

C18H29NO3 — CID 24837059

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate
SMILESC=C(C)C1(C(O)C(=O)OC2CN3CCC2CC3)CCCCC1
InChIInChI=1S/C18H29NO3/c1-13(2)18(8-4-3-5-9-18)16(20)17(21)22-15-12-19-10-6-14(15)7-11-19/h14-16,20H,1,3-12H2,2H3
InChIKeyDPPZNMATKNEMFA-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.51
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate (PubChem CID 24837059) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate
PubChem CID24837059
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate
SMILESC=C(C)C1(C(O)C(=O)OC2CN3CCC2CC3)CCCCC1
InChIInChI=1S/C18H29NO3/c1-13(2)18(8-4-3-5-9-18)16(20)17(21)22-15-12-19-10-6-14(15)7-11-19/h14-16,20H,1,3-12H2,2H3
InChIKeyDPPZNMATKNEMFA-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-propylpentanoate;hydrochloride
CID 177370629
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
2-O-[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-O-methyl oxalate;ethane
CID 142413084
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-methylphenyl)acetate;dihydrochloride
CID 67607085
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-amino-2-(2-methoxyphenyl)acetate
CID 90192463
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2-hydroxyphenyl)-2-(2-methylphenyl)acetate
CID 91597352
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
CID 67606499

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate (CID 24837059) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate is C=C(C)C1(C(O)C(=O)OC2CN3CCC2CC3)CCCCC1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate?
The InChIKey is DPPZNMATKNEMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-13(2)18(8-4-3-5-9-18)16(20)17(21)22-15-12-19-10-6-14(15)7-11-19/h14-16,20H,1,3-12H2,2H3.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate has a molecular weight of 307.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-(1-prop-1-en-2-ylcyclohexyl)acetate is sourced from PubChem (CID 24837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).