2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one

C12H21NO — CID 101012908

IUPAC2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
SMILESCCC(CC)C1C(=O)C2CCN1CC2
InChIInChI=1S/C12H21NO/c1-3-9(4-2)11-12(14)10-5-7-13(11)8-6-10/h9-11H,3-8H2,1-2H3
InChIKeyNOTLSKVZABPLAH-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.09
Rot. Bonds3

About 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one

2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 101012908) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
PubChem CID101012908
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one
SMILESCCC(CC)C1C(=O)C2CCN1CC2
InChIInChI=1S/C12H21NO/c1-3-9(4-2)11-12(14)10-5-7-13(11)8-6-10/h9-11H,3-8H2,1-2H3
InChIKeyNOTLSKVZABPLAH-UHFFFAOYSA-N
XLogP2.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one (CID 101012908) is 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one is CCC(CC)C1C(=O)C2CCN1CC2.
What is the InChIKey of 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is NOTLSKVZABPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-9(4-2)11-12(14)10-5-7-13(11)8-6-10/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one?
2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 101012908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).