About (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one
(3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one (PubChem CID 140795928) has the molecular formula C25H34N2O5
and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one.
Molecular Properties
| Compound Name | (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one |
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| PubChem CID | 140795928 |
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| Molecular Formula | C25H34N2O5 |
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| Molecular Weight | 442.56 g/mol |
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| Exact Mass | 442.25 |
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| IUPAC Name | (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one |
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| SMILES | COCO[C@]1(Cc2cc(OC(C)c3ccccc3)ccn2)C(=O)N(COC)[C@H]1CC(C)C |
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| InChI | InChI=1S/C25H34N2O5/c1-18(2)13-23-25(31-17-30-5,24(28)27(23)16-29-4)15-21-14-22(11-12-26-21)32-19(3)20-9-7-6-8-10-20/h6-12,14,18-19,23H,13,15-17H2,1-5H3/t19?,23-,25-/m0/s1 |
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| InChIKey | OXCKMXLSHINBEU-DTFKUICFSA-N |
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| XLogP | 3.98 |
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| TPSA | 70.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 442.56 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one (CID 140795928) is (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one is COCO[C@]1(Cc2cc(OC(C)c3ccccc3)ccn2)C(=O)N(COC)[C@H]1CC(C)C.
What is the InChIKey of (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one?
The InChIKey is OXCKMXLSHINBEU-DTFKUICFSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-18(2)13-23-25(31-17-30-5,24(28)27(23)16-29-4)15-21-14-22(11-12-26-21)32-19(3)20-9-7-6-8-10-20/h6-12,14,18-19,23H,13,15-17H2,1-5H3/t19?,23-,25-/m0/s1.
What are the key properties of (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one?
(3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one has a molecular weight of 442.56 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(methoxymethoxy)-1-(methoxymethyl)-4-(2-methylpropyl)-3-[[4-(1-phenylethoxy)-2-pyridinyl]methyl]azetidin-2-one is sourced from PubChem (CID 140795928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).