A1A42
(3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid
| Created: | 2024-09-09 |
| Last modified: | 2025-06-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 41 |
| Chiral Atom Count | 2 |
| Bond Count | 43 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | (3R,6S)-6-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)piperidine-3-carboxylic acid |
| Systematic Name (OpenEye OEToolkits) | (3~{R},6~{S})-6-methyl-1-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-7-yl)carbonyl]piperidine-3-carboxylic acid |
| Formula | C16 H18 N2 O5 |
| Molecular Weight | 318.325 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C1CCC(C)N(C1)C(=O)c1ccc2NC(=O)COc2c1 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[CH](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O |
| Canonical SMILES | CACTVS | 3.385 | C[C@H]1CC[C@H](CN1C(=O)c2ccc3NC(=O)COc3c2)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1CC[C@H](CN1C(=O)c2ccc3c(c2)OCC(=O)N3)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H18N2O5/c1-9-2-3-11(16(21)22)7-18(9)15(20)10-4-5-12-13(6-10)23-8-14(19)17-12/h4-6,9,11H,2-3,7-8H2,1H3,(H,17,19)(H,21,22)/t9-,11+/m0/s1 |
| InChIKey | InChI | 1.06 | LNIUEVJJANKPAY-GXSJLCMTSA-N |
