(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one

C29H30FNOSi — CID 56999710

IUPAC(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one
SMILESC[Si](C)(C)C#Cc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNOSi/c1-33(2,3)21-20-23-12-14-24(15-13-23)28-27(11-7-10-22-8-5-4-6-9-22)29(32)31(28)26-18-16-25(30)17-19-26/h4-6,8-9,12-19,27-28H,7,10-11H2,1-3H3/t27-,28-/m1/s1
InChIKeyROWOJXRMQLMCKA-VSGBNLITSA-N
MW455.65 g/mol
LogP6.78
Rot. Bonds6

About (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one

(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one (PubChem CID 56999710) has the molecular formula C29H30FNOSi and a molecular weight of 455.65 g/mol. Its IUPAC name is (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one
PubChem CID56999710
Molecular FormulaC29H30FNOSi
Molecular Weight455.65 g/mol
Exact Mass455.21
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one
SMILESC[Si](C)(C)C#Cc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C29H30FNOSi/c1-33(2,3)21-20-23-12-14-24(15-13-23)28-27(11-7-10-22-8-5-4-6-9-22)29(32)31(28)26-18-16-25(30)17-19-26/h4-6,8-9,12-19,27-28H,7,10-11H2,1-3H3/t27-,28-/m1/s1
InChIKeyROWOJXRMQLMCKA-VSGBNLITSA-N
XLogP6.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one (CID 56999710) is (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one is C[Si](C)(C)C#Cc1ccc([C@@H]2[C@@H](CCCc3ccccc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one?
The InChIKey is ROWOJXRMQLMCKA-VSGBNLITSA-N. The full InChI is InChI=1S/C29H30FNOSi/c1-33(2,3)21-20-23-12-14-24(15-13-23)28-27(11-7-10-22-8-5-4-6-9-22)29(32)31(28)26-18-16-25(30)17-19-26/h4-6,8-9,12-19,27-28H,7,10-11H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one?
(3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one has a molecular weight of 455.65 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-fluorophenyl)-3-(3-phenylpropyl)-4-[4-(2-trimethylsilylethynyl)phenyl]azetidin-2-one is sourced from PubChem (CID 56999710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).