ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

C28H39NO5Si — CID 57297187

About ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate

ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (PubChem CID 57297187) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
• PubChem CID: 57297187
• Molecular Formula: C28H39NO5Si
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.26
• IUPAC Name: ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate
• SMILES: CCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C28H39NO5Si/c1-8-32-28(31)29-25(26(27(29)30)34-35(19(2)3,20(4)5)21(6)7)23-14-16-24(17-15-23)33-18-22-12-10-9-11-13-22/h9-17,19-21,25-26H,8,18H2,1-7H3/t25-,26+/m0/s1
• InChIKey: GXFGRRQTIRRSOU-IZZNHLLZSA-N
• XLogP: 6.87
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?

The IUPAC name of ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate (CID 57297187) is ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate.

What is the SMILES notation for ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?

The canonical SMILES for ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is CCOC(=O)N1C(=O)[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?

The InChIKey is GXFGRRQTIRRSOU-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-8-32-28(31)29-25(26(27(29)30)34-35(19(2)3,20(4)5)21(6)7)23-14-16-24(17-15-23)33-18-22-12-10-9-11-13-22/h9-17,19-21,25-26H,8,18H2,1-7H3/t25-,26+/m0/s1.

What are the key properties of ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate?

ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate has a molecular weight of 497.71 g/mol, XLogP of 6.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4S)-2-oxo-4-(4-phenylmethoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidine-1-carboxylate is sourced from PubChem (CID 57297187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).