[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate

C32H37BrFNO4Si — CID 59643928

IUPAC[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(Br)ccc1[C@@H]1[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H37BrFNO4Si/c1-21(36)38-29-20-23(33)14-17-26(29)30-27(31(37)35(30)25-10-8-7-9-11-25)18-19-28(22-12-15-24(34)16-13-22)39-40(5,6)32(2,3)4/h7-17,20,27-28,30H,18-19H2,1-6H3/t27-,28+,30-/m1/s1
InChIKeyKGAYURHRVHZODI-OYKXOOMRSA-N
MW626.64 g/mol
LogP8.76
Rot. Bonds9

About [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate

[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate (PubChem CID 59643928) has the molecular formula C32H37BrFNO4Si and a molecular weight of 626.64 g/mol. Its IUPAC name is [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate
PubChem CID59643928
Molecular FormulaC32H37BrFNO4Si
Molecular Weight626.64 g/mol
Exact Mass625.17
IUPAC Name[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cc(Br)ccc1[C@@H]1[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N1c1ccccc1
InChIInChI=1S/C32H37BrFNO4Si/c1-21(36)38-29-20-23(33)14-17-26(29)30-27(31(37)35(30)25-10-8-7-9-11-25)18-19-28(22-12-15-24(34)16-13-22)39-40(5,6)32(2,3)4/h7-17,20,27-28,30H,18-19H2,1-6H3/t27-,28+,30-/m1/s1
InChIKeyKGAYURHRVHZODI-OYKXOOMRSA-N
XLogP8.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate?
The IUPAC name of [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate (CID 59643928) is [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate.
What is the SMILES notation for [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate?
The canonical SMILES for [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate is CC(=O)Oc1cc(Br)ccc1[C@@H]1[C@@H](CC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(F)cc2)C(=O)N1c1ccccc1.
What is the InChIKey of [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate?
The InChIKey is KGAYURHRVHZODI-OYKXOOMRSA-N. The full InChI is InChI=1S/C32H37BrFNO4Si/c1-21(36)38-29-20-23(33)14-17-26(29)30-27(31(37)35(30)25-10-8-7-9-11-25)18-19-28(22-12-15-24(34)16-13-22)39-40(5,6)32(2,3)4/h7-17,20,27-28,30H,18-19H2,1-6H3/t27-,28+,30-/m1/s1.
What are the key properties of [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate?
[5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate has a molecular weight of 626.64 g/mol, XLogP of 8.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[(2S,3R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-fluorophenyl)propyl]-4-oxo-1-phenylazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 59643928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).