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

C15H17BrF2N2O3 — CID 118307859

IUPACpropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C15H17BrF2N2O3/c1-7(2)23-14(22)13(21)10-8(3)19-9(4)11(16)12(10)20-5-15(17,18)6-20/h7H,5-6H2,1-4H3
InChIKeyKVCLVQKWTFUPGQ-UHFFFAOYSA-N
MW391.21 g/mol
LogP3.05
Rot. Bonds4

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

propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (PubChem CID 118307859) has the molecular formula C15H17BrF2N2O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
PubChem CID118307859
Molecular FormulaC15H17BrF2N2O3
Molecular Weight391.21 g/mol
Exact Mass390.04
IUPAC Namepropan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate
SMILESCc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C15H17BrF2N2O3/c1-7(2)23-14(22)13(21)10-8(3)19-9(4)11(16)12(10)20-5-15(17,18)6-20/h7H,5-6H2,1-4H3
InChIKeyKVCLVQKWTFUPGQ-UHFFFAOYSA-N
XLogP3.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate (CID 118307859) is propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is Cc1nc(C)c(C(=O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
The InChIKey is KVCLVQKWTFUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2O3/c1-7(2)23-14(22)13(21)10-8(3)19-9(4)11(16)12(10)20-5-15(17,18)6-20/h7H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate?
propan-2-yl 2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate has a molecular weight of 391.21 g/mol, XLogP of 3.05, 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-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-oxoacetate is sourced from PubChem (CID 118307859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).