About (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one
(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one (PubChem CID 139777223) has the molecular formula C27H37NO3Si
and a molecular weight of 451.68 g/mol. Its IUPAC name is (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one.
Molecular Properties
| Compound Name | (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one |
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| PubChem CID | 139777223 |
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| Molecular Formula | C27H37NO3Si |
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| Molecular Weight | 451.68 g/mol |
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| Exact Mass | 451.25 |
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| IUPAC Name | (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one |
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| SMILES | C=C(COCc1ccc(OC)cc1)C[C@@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1c1ccccc1 |
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| InChI | InChI=1S/C27H37NO3Si/c1-20(18-31-19-21-13-15-23(30-5)16-14-21)17-24-25(22-11-9-8-10-12-22)28(26(24)29)32(6,7)27(2,3)4/h8-16,24-25H,1,17-19H2,2-7H3/t24-,25-/m0/s1 |
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| InChIKey | BWGNIBBCLGEPPM-DQEYMECFSA-N |
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| XLogP | 6.36 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.68 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one (CID 139777223) is (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one is C=C(COCc1ccc(OC)cc1)C[C@@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one?
The InChIKey is BWGNIBBCLGEPPM-DQEYMECFSA-N. The full InChI is InChI=1S/C27H37NO3Si/c1-20(18-31-19-21-13-15-23(30-5)16-14-21)17-24-25(22-11-9-8-10-12-22)28(26(24)29)32(6,7)27(2,3)4/h8-16,24-25H,1,17-19H2,2-7H3/t24-,25-/m0/s1.
What are the key properties of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one?
(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one has a molecular weight of 451.68 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[2-[(4-methoxyphenyl)methoxymethyl]prop-2-enyl]-4-phenylazetidin-2-one is sourced from PubChem (CID 139777223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).