ISDA: 7ILT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LWA

IUPAC Name: (2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)[C@@H]1CCCO1

InChI: InChI=1S/C11H13NO2/c13-11(10-7-4-8-14-10)12-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,12,13)/t10-/m0/s1

InChI Key: NTBZYNPSZZIZLS-JTQLQIEISA-N

Physiochemical Descriptor:

Formula: C12 H14 N2 O3

Molecular weight: 234.251

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
InChIKey	InChI	1.03	FSZYBIFIACXSAG-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
SMILES	CACTVS	3.385	NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)N)NC(=O)[C@@H]2CCCO2
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)N)NC(=O)C2CCCO2

Chemical Database Mapping

Database	Reference ID
PubChem	1086839