ISDA: 9VDF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERX

IUPAC Name: (1~{R},4~{S},6~{R})-6-oxidanyl-2-(phenylmethyl)-2-azabicyclo[2.2.2]octan-3-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1[C@H]2CC[C@H](CC2)N1Cc1ccccc1

InChI: InChI=1S/C14H17NO/c16-14-12-6-8-13(9-7-12)15(14)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+

InChI Key: IYCVZYDKAIQWQY-BETUJISGSA-N

Physiochemical Descriptor:

Formula: C14 H17 N O2

Molecular weight: 231.290

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},4~{S},6~{R})-6-oxidanyl-2-(phenylmethyl)-2-azabicyclo[2.2.2]octan-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H17NO2/c16-13-8-11-6-7-12(13)15(14(11)17)9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+/m0/s1
InChIKey	InChI	1.06	SZZBRBACJAEQMR-YNEHKIRRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C[C@@H]2CC[C@H]1N(Cc3ccccc3)C2=O
SMILES	CACTVS	3.385	O[CH]1C[CH]2CC[CH]1N(Cc3ccccc3)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2[C@@H]3CC[C@H](C2=O)C[C@H]3O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CN2C3CCC(C2=O)CC3O

Chemical Database Mapping

Database	Reference ID
PubChem	7127119