About [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate (PubChem CID 174076598) has the molecular formula C13H22N4O5
and a molecular weight of 314.34 g/mol. Its IUPAC name is [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate.
Molecular Properties
| Compound Name | [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate |
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| PubChem CID | 174076598 |
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| Molecular Formula | C13H22N4O5 |
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| Molecular Weight | 314.34 g/mol |
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| Exact Mass | 314.16 |
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| IUPAC Name | [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate |
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| SMILES | CNC(=O)OC[C@@H]1CC[C@H](CN(/C=C\C(N)=NO)C(C)=O)O1 |
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| InChI | InChI=1S/C13H22N4O5/c1-9(18)17(6-5-12(14)16-20)7-10-3-4-11(22-10)8-21-13(19)15-2/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H2,14,16)(H,15,19)/b6-5-/t10-,11+/m1/s1 |
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| InChIKey | QNRYADYAVLQFBG-MXFLAHGMSA-N |
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| XLogP | -0.00 |
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| TPSA | 126.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 22 |
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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 | 314.34 |
| LogP ≤ 5 | -0.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The IUPAC name of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate (CID 174076598) is [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate.
What is the SMILES notation for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The canonical SMILES for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate is CNC(=O)OC[C@@H]1CC[C@H](CN(/C=C\C(N)=NO)C(C)=O)O1.
What is the InChIKey of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
The InChIKey is QNRYADYAVLQFBG-MXFLAHGMSA-N. The full InChI is InChI=1S/C13H22N4O5/c1-9(18)17(6-5-12(14)16-20)7-10-3-4-11(22-10)8-21-13(19)15-2/h5-6,10-11,20H,3-4,7-8H2,1-2H3,(H2,14,16)(H,15,19)/b6-5-/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate?
[(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate has a molecular weight of 314.34 g/mol, XLogP of -0.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[acetyl-[(Z)-3-amino-3-hydroxyiminoprop-1-enyl]amino]methyl]oxolan-2-yl]methyl N-methylcarbamate is sourced from PubChem (CID 174076598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).