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

C13H22ClNO — CID 63762608

IUPAC1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H22ClNO/c1-4-13(2,3)12(16)15-10-5-6-11(15)8-9(14)7-10/h9-11H,4-8H2,1-3H3
InChIKeyHXRKAWSYPASBAX-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.18
Rot. Bonds2

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

1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one (PubChem CID 63762608) 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)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one
PubChem CID63762608
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H22ClNO/c1-4-13(2,3)12(16)15-10-5-6-11(15)8-9(14)7-10/h9-11H,4-8H2,1-3H3
InChIKeyHXRKAWSYPASBAX-UHFFFAOYSA-N
XLogP3.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one (CID 63762608) is 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one?
The InChIKey is HXRKAWSYPASBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c1-4-13(2,3)12(16)15-10-5-6-11(15)8-9(14)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one?
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-2,2-dimethylbutan-1-one has a molecular weight of 243.78 g/mol, XLogP of 3.18, 2 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)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 63762608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).