[(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

C32H29F4NO8S — CID 89260472

IUPAC[(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
SMILESCCOC(O)C#Cc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H29F4NO8S/c1-3-43-29(39)19-6-21-4-13-25(14-5-21)37-30(23-9-15-26(16-10-23)45-46(41,42)32(34,35)36)27(31(37)40)17-18-28(44-20(2)38)22-7-11-24(33)12-8-22/h4-5,7-16,27-30,39H,3,17-18H2,1-2H3/t27-,28+,29?,30-/m1/s1
InChIKeyOXYLBFZSFYQFSD-LKDZJTDUSA-N
MW663.64 g/mol
LogP5.55
Rot. Bonds11

About [(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

[(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 (PubChem CID 89260472) has the molecular formula C32H29F4NO8S and a molecular weight of 663.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89260472
Molecular FormulaC32H29F4NO8S
Molecular Weight663.64 g/mol
Exact Mass663.16
IUPAC Name[(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
SMILESCCOC(O)C#Cc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C32H29F4NO8S/c1-3-43-29(39)19-6-21-4-13-25(14-5-21)37-30(23-9-15-26(16-10-23)45-46(41,42)32(34,35)36)27(31(37)40)17-18-28(44-20(2)38)22-7-11-24(33)12-8-22/h4-5,7-16,27-30,39H,3,17-18H2,1-2H3/t27-,28+,29?,30-/m1/s1
InChIKeyOXYLBFZSFYQFSD-LKDZJTDUSA-N
XLogP5.55
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-2-[4-[2-[(2R,3S,5R,6S)-1-hydroxy-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]ethynyl]phenyl]-4-oxo-1-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 59238488
[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-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 11398616
[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3R)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 176842632
[4-[(2S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl] trifluoromethanesulfonate
CID 87107521
[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)-1-(4-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 11526292
[(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
[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
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-iodophenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 87532821

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(O)C#Cc1ccc(N2C(=O)[C@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)[C@H]2c2ccc(OS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is OXYLBFZSFYQFSD-LKDZJTDUSA-N. The full InChI is InChI=1S/C32H29F4NO8S/c1-3-43-29(39)19-6-21-4-13-25(14-5-21)37-30(23-9-15-26(16-10-23)45-46(41,42)32(34,35)36)27(31(37)40)17-18-28(44-20(2)38)22-7-11-24(33)12-8-22/h4-5,7-16,27-30,39H,3,17-18H2,1-2H3/t27-,28+,29?,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 663.64 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89260472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).