ISDA: 6R13

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JOK

IUPAC Name: ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](NC(=O)CCc2ccccc2)C(=O)N1

InChI: InChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1

InChI Key: VPQQSXIHDPBURE-JTQLQIEISA-N

Physiochemical Descriptor:

Formula: C13 H14 N2 O3

Molecular weight: 246.262

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]-3-phenyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C13H14N2O3/c16-11(7-6-9-4-2-1-3-5-9)14-10-8-12(17)15-13(10)18/h1-5,10H,6-8H2,(H,14,16)(H,15,17,18)/t10-/m0/s1
InChIKey	InChI	1.03	VPQQSXIHDPBURE-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(CCc1ccccc1)N[C@H]2CC(=O)NC2=O
SMILES	CACTVS	3.385	O=C(CCc1ccccc1)N[CH]2CC(=O)NC2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCC(=O)N[C@H]2CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCC(=O)NC2CC(=O)NC2=O

Chemical Database Mapping

Database	Reference ID
PubChem	138857409