3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate

C23H25NO3Si — CID 122222549

IUPAC3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESC[Si](C)(C)C#CCOC(=O)C1C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H25NO3Si/c1-28(2,3)16-10-15-27-23(26)20-21(19-13-8-5-9-14-19)24(22(20)25)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,15,17H2,1-3H3
InChIKeyUNHQZIODNNVYLX-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.81
Rot. Bonds5

About 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate

3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate (PubChem CID 122222549) has the molecular formula C23H25NO3Si and a molecular weight of 391.54 g/mol. Its IUPAC name is 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate.

Molecular Properties

Compound Name3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
PubChem CID122222549
Molecular FormulaC23H25NO3Si
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Name3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
SMILESC[Si](C)(C)C#CCOC(=O)C1C(=O)N(Cc2ccccc2)C1c1ccccc1
InChIInChI=1S/C23H25NO3Si/c1-28(2,3)16-10-15-27-23(26)20-21(19-13-8-5-9-14-19)24(22(20)25)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,15,17H2,1-3H3
InChIKeyUNHQZIODNNVYLX-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
(3S,4S)-3-amino-1-benzyl-4-phenylazetidin-2-one
CID 40999549
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819
(4S)-1,3-dibenzyl-4-phenylazetidin-2-one
CID 58632784
1-benzyl-5-(3-trimethylsilylprop-2-ynyl)pyrrolidin-2-one
CID 15486534

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The IUPAC name of 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate (CID 122222549) is 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate.
What is the SMILES notation for 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The canonical SMILES for 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate is C[Si](C)(C)C#CCOC(=O)C1C(=O)N(Cc2ccccc2)C1c1ccccc1.
What is the InChIKey of 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
The InChIKey is UNHQZIODNNVYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3Si/c1-28(2,3)16-10-15-27-23(26)20-21(19-13-8-5-9-14-19)24(22(20)25)17-18-11-6-4-7-12-18/h4-9,11-14,20-21H,15,17H2,1-3H3.
What are the key properties of 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate?
3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate has a molecular weight of 391.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylprop-2-ynyl 1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate is sourced from PubChem (CID 122222549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).