A1BCB
ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate
Created: | 2024-10-03 |
Last modified: | 2025-06-04 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 33 |
Chiral Atom Count | 1 |
Bond Count | 34 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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Name | ethyl (2R)-2-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoate |
Systematic Name (OpenEye OEToolkits) | ethyl (2~{R})-2-(3-oxidanylidene-1,4-benzoxazin-4-yl)propanoate |
Formula | C13 H15 N O4 |
Molecular Weight | 249.262 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 14.52 | O=C(OCC)C(C)N1c2ccccc2OCC1=O |
SMILES | CACTVS | 3.385 | CCOC(=O)[CH](C)N1C(=O)COc2ccccc12 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)C(C)N1c2ccccc2OCC1=O |
Canonical SMILES | CACTVS | 3.385 | CCOC(=O)[C@@H](C)N1C(=O)COc2ccccc12 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)[C@@H](C)N1c2ccccc2OCC1=O |
InChI | InChI | 1.06 | InChI=1S/C13H15NO4/c1-3-17-13(16)9(2)14-10-6-4-5-7-11(10)18-8-12(14)15/h4-7,9H,3,8H2,1-2H3/t9-/m1/s1 |
InChIKey | InChI | 1.06 | AQGBRBQIBKNJBS-SECBINFHSA-N |