1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one

C13H22ClNO — CID 63762961

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H22ClNO/c1-3-9(4-2)13(16)15-11-5-6-12(15)8-10(14)7-11/h9-12H,3-8H2,1-2H3
InChIKeyPYPLOFKDIWPPCC-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.18
Rot. Bonds3

About 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one (PubChem CID 63762961) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one
PubChem CID63762961
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H22ClNO/c1-3-9(4-2)13(16)15-11-5-6-12(15)8-10(14)7-11/h9-12H,3-8H2,1-2H3
InChIKeyPYPLOFKDIWPPCC-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one (CID 63762961) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one is CCC(CC)C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one?
The InChIKey is PYPLOFKDIWPPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c1-3-9(4-2)13(16)15-11-5-6-12(15)8-10(14)7-11/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one has a molecular weight of 243.78 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2-ethylbutan-1-one is sourced from PubChem (CID 63762961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).