A1ABW

benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate

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

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1 entries where A1ABW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	2
Bond Count	43
Aromatic Bond Count	6

2D diagram of A1ABW

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Chemical Component Summary
Name	benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
Systematic Name (OpenEye OEToolkits)	(phenylmethyl) (3~{a}~{S},8~{a}~{S})-3-oxidanylidene-1,2,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepine-6-carboxylate
Formula	C₁₆ H₂₀ N₂ O₃
Molecular Weight	288.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1
SMILES	CACTVS	3.385	O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2
Canonical SMILES	CACTVS	3.385	O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
InChI	InChI	1.06	InChI=1S/C16H20N2O3/c19-15-14-7-9-18(8-6-13(14)10-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)/t13-,14+/m1/s1
InChIKey	InChI	1.06	YNKIXIFLPXUZOD-KGLIPLIRSA-N

Related Resource References

Resource Name	Reference
PubChem	132465605

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