[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate

C41H45BFNO10 — CID 90787934

IUPAC[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
SMILESCC(=O)OCC(O)(C#Cc1ccc(C2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O
InChIInChI=1S/C41H45BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,35-37,49H,20-21,24-25H2,1-7H3/t35?,36-,37?/m0/s1
InChIKeyODAFDWDAUBPQOE-DEKUJWQHSA-N
MW741.62 g/mol
LogP5.12
Rot. Bonds12

About [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate

[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate (PubChem CID 90787934) has the molecular formula C41H45BFNO10 and a molecular weight of 741.62 g/mol. Its IUPAC name is [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate.

Molecular Properties

Compound Name[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
PubChem CID90787934
Molecular FormulaC41H45BFNO10
Molecular Weight741.62 g/mol
Exact Mass741.31
IUPAC Name[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
SMILESCC(=O)OCC(O)(C#Cc1ccc(C2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O
InChIInChI=1S/C41H45BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,35-37,49H,20-21,24-25H2,1-7H3/t35?,36-,37?/m0/s1
InChIKeyODAFDWDAUBPQOE-DEKUJWQHSA-N
XLogP5.12
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-4-[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-enyl] acetate
CID 143668949
[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
CID 59185590
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-1-yl]benzonitrile
CID 59643943
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
[(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-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 58895823
[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
dibenzyl 2-[3-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-oxoazetidin-2-yl]phenyl]prop-2-ynyl]propanedioate
CID 143996783
[(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
[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-[2-(1H-1,2,4-triazol-5-yl)ethyl]phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybutyl] acetate
CID 90771418
[3-acetyloxy-2-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(1-trityl-1,2,4-triazol-3-yl)phenyl]azetidin-2-yl]phenyl]-2-hydroxypropyl] acetate
CID 89087025

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The IUPAC name of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate (CID 90787934) is [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate.
What is the SMILES notation for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The canonical SMILES for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate is CC(=O)OCC(O)(C#Cc1ccc(C2C(CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1)COC(C)=O.
What is the InChIKey of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The InChIKey is ODAFDWDAUBPQOE-DEKUJWQHSA-N. The full InChI is InChI=1S/C41H45BFNO10/c1-26(45)50-24-41(49,25-51-27(2)46)23-22-29-8-10-31(11-9-29)37-35(20-21-36(52-28(3)47)30-12-16-33(43)17-13-30)38(48)44(37)34-18-14-32(15-19-34)42-53-39(4,5)40(6,7)54-42/h8-19,35-37,49H,20-21,24-25H2,1-7H3/t35?,36-,37?/m0/s1.
What are the key properties of [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
[4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate has a molecular weight of 741.62 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate is sourced from PubChem (CID 90787934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).