ISDA: 6R12

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JOT

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1

InChI: InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)/t9-/m0/s1

InChI Key: ZTMDMWMWWGOUHX-VIFPVBQESA-N

Physiochemical Descriptor:

Formula: C12 H12 N2 O3

Molecular weight: 232.235

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H12N2O3/c15-10(6-8-4-2-1-3-5-8)13-9-7-11(16)14-12(9)17/h1-5,9H,6-7H2,(H,13,15)(H,14,16,17)/t9-/m0/s1
InChIKey	InChI	1.03	ZTMDMWMWWGOUHX-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C[C@H](NC(=O)Cc2ccccc2)C(=O)N1
SMILES	CACTVS	3.385	O=C1C[CH](NC(=O)Cc2ccccc2)C(=O)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)N[C@H]2CC(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CC(=O)NC2CC(=O)NC2=O

Chemical Database Mapping

Database	Reference ID
PubChem	138756819