cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C18H22ClNO2 — CID 22896842

IUPACcyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3
InChIKeyPEVLUPOSZDMKCG-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.61
Rot. Bonds3

About cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896842) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namecyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896842
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Namecyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3
InChIKeyPEVLUPOSZDMKCG-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896842) is cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PEVLUPOSZDMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-20-13-6-9-16(20)17(18(21)22-14-7-8-14)15(10-13)11-2-4-12(19)5-3-11/h2-5,13-17H,6-10H2,1H3.
What are the key properties of cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 319.83 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).