ISDA: 38HB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D0T

IUPAC Name: (1R,2S)-2-(2-hydroxy-4,5-dimethylbenzamido)cyclopentane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CCCC1)c1ccccc1

InChI: InChI=1S/C12H15NO/c14-12(10-6-2-1-3-7-10)13-11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2,(H,13,14)

InChI Key: ZLDFSUZIEYDGHD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 N O4

Molecular weight: 277.316

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1R,2S)-2-(2-hydroxy-4,5-dimethylbenzamido)cyclopentane-1-carboxylic acid
OpenEye OEToolkits	3.1.0.0	(1~{R},2~{S})-2-[(4,5-dimethyl-2-oxidanyl-phenyl)carbonylamino]cyclopentane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NC1CCCC1C(=O)O)c1cc(C)c(C)cc1O
InChI	InChI	1.06	InChI=1S/C15H19NO4/c1-8-6-11(13(17)7-9(8)2)14(18)16-12-5-3-4-10(12)15(19)20/h6-7,10,12,17H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t10-,12+/m1/s1
InChIKey	InChI	1.06	FZMQYBONGOGPKU-PWSUYJOCSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(O)c(cc1C)C(=O)N[C@H]2CCC[C@H]2C(O)=O
SMILES	CACTVS	3.385	Cc1cc(O)c(cc1C)C(=O)N[CH]2CCC[CH]2C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(cc1C)O)C(=O)N[C@H]2CCC[C@H]2C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(cc1C)O)C(=O)NC2CCCC2C(=O)O