2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one

C14H23NO — CID 67924238

IUPAC2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CC1CCCCC1
InChIInChI=1S/C14H23NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h11-13H,1-10H2
InChIKeyANELXLNQLZXOCA-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.62
Rot. Bonds2

About 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one

2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 67924238) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID67924238
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C2CCN(CC2)C1CC1CCCCC1
InChIInChI=1S/C14H23NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h11-13H,1-10H2
InChIKeyANELXLNQLZXOCA-UHFFFAOYSA-N
XLogP2.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 67924238) is 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one is O=C1C2CCN(CC2)C1CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is ANELXLNQLZXOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c16-14-12-6-8-15(9-7-12)13(14)10-11-4-2-1-3-5-11/h11-13H,1-10H2.
What are the key properties of 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 221.34 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 67924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).