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

C15H19BrF2N2O3 — CID 118307708

IUPACpropan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C15H19BrF2N2O3/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/h7,13,21H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyZXXFXNPHFMRISV-ZDUSSCGKSA-N
MW393.23 g/mol
LogP2.90
Rot. Bonds4

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

propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (PubChem CID 118307708) has the molecular formula C15H19BrF2N2O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
PubChem CID118307708
Molecular FormulaC15H19BrF2N2O3
Molecular Weight393.23 g/mol
Exact Mass392.05
IUPAC Namepropan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate
SMILESCc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br
InChIInChI=1S/C15H19BrF2N2O3/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/h7,13,21H,5-6H2,1-4H3/t13-/m0/s1
InChIKeyZXXFXNPHFMRISV-ZDUSSCGKSA-N
XLogP2.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The IUPAC name of propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate (CID 118307708) is propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate.
What is the SMILES notation for propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The canonical SMILES for propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is Cc1nc(C)c([C@H](O)C(=O)OC(C)C)c(N2CC(F)(F)C2)c1Br.
What is the InChIKey of propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
The InChIKey is ZXXFXNPHFMRISV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19BrF2N2O3/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/h7,13,21H,5-6H2,1-4H3/t13-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate?
propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate has a molecular weight of 393.23 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[5-bromo-4-(3,3-difluoroazetidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-hydroxyacetate is sourced from PubChem (CID 118307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).