(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one

C23H28BrNO4Si — CID 67853643

IUPAC(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28BrNO4Si/c1-5-30(6-2,7-3)29-21-20(16-10-14-19(28-4)15-11-16)25(23(21)27)22(26)17-8-12-18(24)13-9-17/h8-15,20-21H,5-7H2,1-4H3/t20-,21+/m1/s1
InChIKeyCOXZCTJTSFRCQF-RTWAWAEBSA-N
MW490.47 g/mol
LogP5.57
Rot. Bonds8

About (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one

(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one (PubChem CID 67853643) has the molecular formula C23H28BrNO4Si and a molecular weight of 490.47 g/mol. Its IUPAC name is (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one
PubChem CID67853643
Molecular FormulaC23H28BrNO4Si
Molecular Weight490.47 g/mol
Exact Mass489.10
IUPAC Name(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C23H28BrNO4Si/c1-5-30(6-2,7-3)29-21-20(16-10-14-19(28-4)15-11-16)25(23(21)27)22(26)17-8-12-18(24)13-9-17/h8-15,20-21H,5-7H2,1-4H3/t20-,21+/m1/s1
InChIKeyCOXZCTJTSFRCQF-RTWAWAEBSA-N
XLogP5.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one?
The IUPAC name of (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one (CID 67853643) is (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one?
The canonical SMILES for (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one is CC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one?
The InChIKey is COXZCTJTSFRCQF-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H28BrNO4Si/c1-5-30(6-2,7-3)29-21-20(16-10-14-19(28-4)15-11-16)25(23(21)27)22(26)17-8-12-18(24)13-9-17/h8-15,20-21H,5-7H2,1-4H3/t20-,21+/m1/s1.
What are the key properties of (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one?
(3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one has a molecular weight of 490.47 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-bromobenzoyl)-4-(4-methoxyphenyl)-3-triethylsilyloxyazetidin-2-one is sourced from PubChem (CID 67853643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).