(2R)-6-butanoyl-2-propan-2-yl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one

Systemtic Name: (2R)-6-butanoyl-2-propan-2-yl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Openeye Name: (2R)-6-butanoyl-2-isopropyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one CAS Name: (2R)-6-(1-oxobutyl)-2-propan-2-yl-4-[2-(1-pyrrolidin-1-iumyl)ethyl]-1,4-benzoxazin-3-one IUPAC Name: (2R)-6-butanoyl-2-propan-2-yl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Traditional Name: (2R)-6-butyryl-2-isopropyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Formula: C21H31N2O3+ MolecularWeight: 359.48244

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC2=C(C=C1)OC(C(=O)N2CC[NH+]3CCCC3)C(C)C

Isomeric SMILES

CCCC(=O)C1=CC2=C(C=C1)O[C@@H](C(=O)N2CC[NH+]3CCCC3)C(C)C

InChI

InChI=1S/C21H30N2O3/c1-4-7-18(24)16-8-9-19-17(14-16)23(13-12-22-10-5-6-11-22)21(25)20(26-19)15(2)3/h8-9,14-15,20H,4-7,10-13H2,1-3H3/p+1/t20-/m1/s1