A1ABI

ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate

Created:	2024-01-04
Last modified:	2024-01-24

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1 entries where A1ABI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	6

2D diagram of A1ABI

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Chemical Component Summary
Name	ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl (3~{R},3~{a}~{S},8~{b}~{S})-1-ethanoyl-5-methyl-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
Formula	C₁₆ H₁₉ N O₄
Molecular Weight	289.326
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O
SMILES	CACTVS	3.385	CCOC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C(C)=O
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O)C
Canonical SMILES	CACTVS	3.385	CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(C)cccc23)C(C)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c2cccc3C)C(=O)C
InChI	InChI	1.06	InChI=1S/C16H19NO4/c1-4-20-16(19)12-8-17(10(3)18)13-11-7-5-6-9(2)14(11)21-15(12)13/h5-7,12-13,15H,4,8H2,1-3H3/t12-,13+,15+/m1/s1
InChIKey	InChI	1.06	ZKBHRRUVLLYBJN-IPYPFGDCSA-N

Related Resource References

Resource Name	Reference
PubChem	169552785

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