ISDA: 9RDZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JE9

IUPAC Name: [(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-phenylcarbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)O[C@@H]1CO[C@@H]2CCO[C@@H]21

InChI: InChI=1S/C13H15NO4/c15-13(14-9-4-2-1-3-5-9)18-11-8-17-10-6-7-16-12(10)11/h1-5,10-12H,6-8H2,(H,14,15)/t10-,11-,12+/m1/s1

InChI Key: AWXGOQMAJOUZTK-UTUOFQBUSA-N

Physiochemical Descriptor:

Formula: C13 H16 N2 O4

Molecular weight: 264.277

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{N}-phenylcarbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12?/m0/s1
InChIKey	InChI	1.06	KCHJVZDXMMIWQG-YZTHKRDXSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CO[C@H]2[C@H](CO[C@H]12)OC(=O)Nc3ccccc3
SMILES	CACTVS	3.385	N[CH]1CO[CH]2[CH](CO[CH]12)OC(=O)Nc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)OC2COC3C2OCC3N