azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate

C17H17F2N3O3 — CID 153074006

IUPACazetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESO=C(C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21)OC1CNC1
InChIInChI=1S/C17H17F2N3O3/c18-15(19)17-21-16(22-25-17)11-3-4-13-9(5-11)1-2-10(13)6-14(23)24-12-7-20-8-12/h3-5,10,12,15,20H,1-2,6-8H2/t10-/m0/s1
InChIKeyVLXRSOCUNQEHKH-JTQLQIEISA-N
MW349.34 g/mol
LogP2.61
Rot. Bonds5

About azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate

azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 153074006) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameazetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID153074006
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Nameazetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESO=C(C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21)OC1CNC1
InChIInChI=1S/C17H17F2N3O3/c18-15(19)17-21-16(22-25-17)11-3-4-13-9(5-11)1-2-10(13)6-14(23)24-12-7-20-8-12/h3-5,10,12,15,20H,1-2,6-8H2/t10-/m0/s1
InChIKeyVLXRSOCUNQEHKH-JTQLQIEISA-N
XLogP2.61
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-methylbutan-2-one
CID 161460152
1-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pentan-2-one
CID 160778320
1,1-difluoro-3-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 161224329
2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-[4-(hydroxymethyl)-2-pyridinyl]ethanone
CID 139425007
1-(1-methyl-1,2,4-triazol-3-yl)-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 146751859
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-2-methylpropanamide
CID 139412191
2-[(1S)-5-[5-[(1R)-1-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 158728401
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]oxolane-3-carboxamide
CID 139413080
1-[1-(2-hydroxyethyl)pyrazol-4-yl]-2-[(1S)-5-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 147796551
1-cyclopropyl-2-[(1S)-5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2,3-dihydro-1H-inden-1-yl]ethanone
CID 161398738
1-[(1S)-5-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]propan-2-one
CID 153149129
N-[(1R)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]-2-fluoro-3-(hydroxymethyl)benzamide
CID 139412304

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate (CID 153074006) is azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate is O=C(C[C@@H]1CCc2cc(-c3noc(C(F)F)n3)ccc21)OC1CNC1.
What is the InChIKey of azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is VLXRSOCUNQEHKH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H17F2N3O3/c18-15(19)17-21-16(22-25-17)11-3-4-13-9(5-11)1-2-10(13)6-14(23)24-12-7-20-8-12/h3-5,10,12,15,20H,1-2,6-8H2/t10-/m0/s1.
What are the key properties of azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate?
azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 349.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl 2-[(1S)-5-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 153074006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).