propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

C17H23BrN2O3 — CID 118307716

IUPACpropan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(C)(C)C2)c1Br
InChIInChI=1S/C17H23BrN2O3/c1-9(2)23-16(22)15(21)12-10(3)19-11(4)13(18)14(12)20-7-17(5,6)8-20/h9H,7-8H2,1-6H3
InChIKeyZCNNPWDRUYFEOD-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.44
Rot. Bonds4

About propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate

propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307716) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307716
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Namepropan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(C)(C)C2)c1Br
InChIInChI=1S/C17H23BrN2O3/c1-9(2)23-16(22)15(21)12-10(3)19-11(4)13(18)14(12)20-7-17(5,6)8-20/h9H,7-8H2,1-6H3
InChIKeyZCNNPWDRUYFEOD-UHFFFAOYSA-N
XLogP3.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate with MolForge

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

Launch Full Analysis

Related Compounds

Isopropyl 2-(5-bromo-2,6-dimethyl-4-(4-(trifluoromethyl)piperidin-1-yl)pyridin-3-yl)-2-oxoacetate
CID 118307679
Isopropyl 2-(5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307830
Isopropyl 2-(5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307859
2-[5-Bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetic acid
CID 126574124
Propan-2-yl 2-[5-bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethylpyridin-3-yl]-2-oxoacetate
CID 126589903
Propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 138497823
Propan-2-yl 2-[5-bromo-4-(4-fluoro-4-methylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetate
CID 138497856
2-[5-Bromo-4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,6-dimethylpyridin-3-yl]-2-oxoacetate
CID 154514705
Isopropyl 2-(5-bromo-4-(4-cyano-4-methylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307723
Isopropyl 2-(5-bromo-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307729
Isopropyl 2-(5-bromo-4-(3,5-dimethylpiperidin-1-yl)-2,6-dimethylpyridin-3-yl)-2-oxoacetate
CID 118307747
Isopropyl 2-(5-bromo-2,6-dimethyl-4-(4-phenylpiperidin-1-yl)pyridin-3-yl)-2-oxoacetate
CID 118307748

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307716) is propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(C)(C)C2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is ZCNNPWDRUYFEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-9(2)23-16(22)15(21)12-10(3)19-11(4)13(18)14(12)20-7-17(5,6)8-20/h9H,7-8H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 383.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(3,3-dimethylazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).