1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate

C20H34N2O2 — CID 143080855

IUPAC1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate
SMILESC=C(OC(=O)CCCCCN1CCCCC1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H34N2O2/c1-17(19-16-22-14-9-18(19)10-15-22)24-20(23)8-4-2-5-11-21-12-6-3-7-13-21/h18-19H,1-16H2/t19-/m1/s1
InChIKeyQQSJOOJQHATKDO-LJQANCHMSA-N
MW334.50 g/mol
LogP3.43
Rot. Bonds8

About 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate

1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate (PubChem CID 143080855) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate.

Molecular Properties

Compound Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate
PubChem CID143080855
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate
SMILESC=C(OC(=O)CCCCCN1CCCCC1)[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H34N2O2/c1-17(19-16-22-14-9-18(19)10-15-22)24-20(23)8-4-2-5-11-21-12-6-3-7-13-21/h18-19H,1-16H2/t19-/m1/s1
InChIKeyQQSJOOJQHATKDO-LJQANCHMSA-N
XLogP3.43
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(azocan-1-yl)butanoate
CID 43377737
11-pyrrolidin-1-ylundecanamide
CID 175975624
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
3-methylidene-11-piperidin-1-ylundecan-4-imine
CID 178162918
1-(6-piperidin-1-ylhexyl)piperidine bromide
CID 53351438
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
1-[1-(3-phenoxypropyl)piperidin-4-yl]-6-piperidin-1-ylhexan-1-one
CID 57169720
ethyl 6-[(3S)-3-(cyclopropylmethylcarbamoyl)piperidin-1-yl]hexanoate
CID 95346670
methyl 6-(4-ethynylpiperidin-1-yl)hexanoate
CID 168946344
methyl (10R)-10-hydroxy-11-piperidin-1-ylundecanoate
CID 7182410

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate?
The IUPAC name of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate (CID 143080855) is 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate.
What is the SMILES notation for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate?
The canonical SMILES for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate is C=C(OC(=O)CCCCCN1CCCCC1)[C@H]1CN2CCC1CC2.
What is the InChIKey of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate?
The InChIKey is QQSJOOJQHATKDO-LJQANCHMSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-17(19-16-22-14-9-18(19)10-15-22)24-20(23)8-4-2-5-11-21-12-6-3-7-13-21/h18-19H,1-16H2/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate?
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate has a molecular weight of 334.50 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethenyl 6-piperidin-1-ylhexanoate is sourced from PubChem (CID 143080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).