[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone

C16H14F2N2O5 — CID 176989476

IUPAC[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone
SMILESC[C@H]1[C@@H](O)CN1C(=O)c1coc(Cc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C16H14F2N2O5/c1-8-11(21)6-20(8)15(22)10-7-23-14(19-10)5-9-2-3-12-13(4-9)25-16(17,18)24-12/h2-4,7-8,11,21H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyCRNKPQLSHXIJGF-KWQFWETISA-N
MW352.29 g/mol
LogP1.79
Rot. Bonds3

About [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone

[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone (PubChem CID 176989476) has the molecular formula C16H14F2N2O5 and a molecular weight of 352.29 g/mol. Its IUPAC name is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone
PubChem CID176989476
Molecular FormulaC16H14F2N2O5
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone
SMILESC[C@H]1[C@@H](O)CN1C(=O)c1coc(Cc2ccc3c(c2)OC(F)(F)O3)n1
InChIInChI=1S/C16H14F2N2O5/c1-8-11(21)6-20(8)15(22)10-7-23-14(19-10)5-9-2-3-12-13(4-9)25-16(17,18)24-12/h2-4,7-8,11,21H,5-6H2,1H3/t8-,11-/m0/s1
InChIKeyCRNKPQLSHXIJGF-KWQFWETISA-N
XLogP1.79
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone with MolForge

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Related Compounds

(3-hydroxy-2-methylazetidin-1-yl)-[2-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-1,3-oxazol-4-yl]methanone
CID 176989357
[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]-[2-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 176989440
[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]-[2-[[5-(1,2,4-triazol-1-yl)-2-pyridinyl]methyl]-1,3-oxazol-4-yl]methanone
CID 176989223
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxymethyl]-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 176989691
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[2-[[6-(triazol-2-yl)-3-pyridinyl]methyl]-1,3-oxazol-4-yl]methanone
CID 176989168
2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
CID 167751876
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 67536721
[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(2-propyl-1,3-oxazol-4-yl)methanone
CID 129481755
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491

Frequently Asked Questions

What is the IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone?
The IUPAC name of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone (CID 176989476) is [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone.
What is the SMILES notation for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone?
The canonical SMILES for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone is C[C@H]1[C@@H](O)CN1C(=O)c1coc(Cc2ccc3c(c2)OC(F)(F)O3)n1.
What is the InChIKey of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone?
The InChIKey is CRNKPQLSHXIJGF-KWQFWETISA-N. The full InChI is InChI=1S/C16H14F2N2O5/c1-8-11(21)6-20(8)15(22)10-7-23-14(19-10)5-9-2-3-12-13(4-9)25-16(17,18)24-12/h2-4,7-8,11,21H,5-6H2,1H3/t8-,11-/m0/s1.
What are the key properties of [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone?
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone has a molecular weight of 352.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3-oxazol-4-yl]-[(2S,3S)-3-hydroxy-2-methylazetidin-1-yl]methanone is sourced from PubChem (CID 176989476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).