(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate CAS Name: 3-[[(1-adamantylamino)-oxomethyl]amino]propanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(1-adamantylcarbamoylamino)propanoate Traditional Name: 3-(1-adamantylcarbamoylamino)propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C23H29N3O7 MolecularWeight: 459.49226

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)NCCC(=O)OCC4=C5C(=CC(=C4)[N+](=O)[O-])COCO5

InChI

InChI=1S/C23H29N3O7/c27-20(32-12-18-7-19(26(29)30)6-17-11-31-13-33-21(17)18)1-2-24-22(28)25-23-8-14-3-15(9-23)5-16(4-14)10-23/h6-7,14-16H,1-5,8-13H2,(H2,24,25,28)