3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane

C13H21N — CID 140976786

IUPAC3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane
SMILESC1=CC[C@@H](C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H21N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-2,11-13H,3-10H2/t11-,13?/m1/s1
InChIKeyMATYBAQBCQVJHS-JTDNENJMSA-N
MW191.32 g/mol
LogP2.68
Rot. Bonds1

About 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane

3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 140976786) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID140976786
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane
SMILESC1=CC[C@@H](C2CN3CCC2CC3)CC1
InChIInChI=1S/C13H21N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-2,11-13H,3-10H2/t11-,13?/m1/s1
InChIKeyMATYBAQBCQVJHS-JTDNENJMSA-N
XLogP2.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3a,4,7,8,8a-hexahydro-1H-cyclohepta[c]pyrrol-2-amine
CID 121261261
N-(cyclohex-3-en-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43201367
4-cyclopentylcyclohexene
CID 524571
1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-6,25-diene
CID 3791282
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
(3R)-3-bromo-1-azabicyclo[2.2.2]octane
CID 51885065
3-cyclohex-3-en-1-ylpropane-1,1-diol
CID 89285958
3-(chloromethyl)-1-azabicyclo[2.2.2]octane;hydrochloride
CID 19798332
methane;(3S)-3-methyl-1-azabicyclo[2.2.2]octane
CID 158724020
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
CID 15750249
1-azabicyclo[2.2.2]octan-3-ol;methylcarbamic acid
CID 70359277
4-(4-propylcyclohexyl)cyclohexene
CID 18964431

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane (CID 140976786) is 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane is C1=CC[C@@H](C2CN3CCC2CC3)CC1.
What is the InChIKey of 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is MATYBAQBCQVJHS-JTDNENJMSA-N. The full InChI is InChI=1S/C13H21N/c1-2-4-11(5-3-1)13-10-14-8-6-12(13)7-9-14/h1-2,11-13H,3-10H2/t11-,13?/m1/s1.
What are the key properties of 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane?
3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 191.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-cyclohex-3-en-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 140976786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).