ISDA: 9RED

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JEV

IUPAC Name: (2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCCC2)cc1

InChI: InChI=1S/C11H15N/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7H,4-5,8-10H2

InChI Key: CWEGCQIIDCZZED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H17 Cl N2 O3

Molecular weight: 296.749

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-1-[(1~{R})-1-(4-chlorophenyl)-2-(methylamino)-2-oxidanylidene-ethyl]pyrrolidine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H17ClN2O3/c1-16-13(18)12(9-4-6-10(15)7-5-9)17-8-2-3-11(17)14(19)20/h4-7,11-12H,2-3,8H2,1H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKey	InChI	1.06	DTMLBCQUDFTTAJ-KIYNQFGBSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)[C@H](N1CCC[C@H]1C(O)=O)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	CNC(=O)[CH](N1CCC[CH]1C(O)=O)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)[C@@H](c1ccc(cc1)Cl)N2CCC[C@H]2C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)C(c1ccc(cc1)Cl)N2CCCC2C(=O)O