[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate

C30H31F2NO4 — CID 11526292

IUPAC[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2NO4/c1-19(34)36-27(20-5-9-22(31)10-6-20)18-17-26-28(21-7-15-25(16-8-21)37-30(2,3)4)33(29(26)35)24-13-11-23(32)12-14-24/h5-16,26-28H,17-18H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeyBSIGJJPERKXZOY-OZNIXHKMSA-N
MW507.58 g/mol
LogP6.93
Rot. Bonds8

About [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate

[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate (PubChem CID 11526292) has the molecular formula C30H31F2NO4 and a molecular weight of 507.58 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
PubChem CID11526292
Molecular FormulaC30H31F2NO4
Molecular Weight507.58 g/mol
Exact Mass507.22
IUPAC Name[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
SMILESCC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)(C)C)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H31F2NO4/c1-19(34)36-27(20-5-9-22(31)10-6-20)18-17-26-28(21-7-15-25(16-8-21)37-30(2,3)4)33(29(26)35)24-13-11-23(32)12-14-24/h5-16,26-28H,17-18H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeyBSIGJJPERKXZOY-OZNIXHKMSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate with MolForge

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Related Compounds

[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]azetidin-2-one
CID 11655665
[(1S)-3-[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-(4-iodophenyl)-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 90993874
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(4-methylsulfonylbutyl)phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 59185606
[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061
[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 143721571
[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 145489902
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[(E)-3-(2-iodophenyl)prop-2-enyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 59842184
[(1S)-3-[(3R,4S)-1-[4-(3-ethoxy-3-hydroxyprop-1-ynyl)phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 89260472
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 89075969
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-propan-2-yloxyphenyl)azetidin-2-one
CID 176855825

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate (CID 11526292) is [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate is CC(=O)O[C@@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OC(C)(C)C)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?
The InChIKey is BSIGJJPERKXZOY-OZNIXHKMSA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-19(34)36-27(20-5-9-22(31)10-6-20)18-17-26-28(21-7-15-25(16-8-21)37-30(2,3)4)33(29(26)35)24-13-11-23(32)12-14-24/h5-16,26-28H,17-18H2,1-4H3/t26-,27+,28-/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate?
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate has a molecular weight of 507.58 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate is sourced from PubChem (CID 11526292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).