(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone

C13H20ClNO — CID 107003191

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone
SMILESCC1(C)CC1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H20ClNO/c1-13(2)7-11(13)12(16)15-9-3-4-10(15)6-8(14)5-9/h8-11H,3-7H2,1-2H3
InChIKeyIYAOSVVYCOLUHR-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.79
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone (PubChem CID 107003191) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone
PubChem CID107003191
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone
SMILESCC1(C)CC1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C13H20ClNO/c1-13(2)7-11(13)12(16)15-9-3-4-10(15)6-8(14)5-9/h8-11H,3-7H2,1-2H3
InChIKeyIYAOSVVYCOLUHR-UHFFFAOYSA-N
XLogP2.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.79
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 (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone (CID 107003191) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone is CC1(C)CC1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone?
The InChIKey is IYAOSVVYCOLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-13(2)7-11(13)12(16)15-9-3-4-10(15)6-8(14)5-9/h8-11H,3-7H2,1-2H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone has a molecular weight of 241.76 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2,2-dimethylcyclopropyl)methanone is sourced from PubChem (CID 107003191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).