ISDA: 14YE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AM9

IUPAC Name: (3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NCC[C@H]1Oc1ccccc1

InChI: InChI=1S/C10H11NO2/c12-10-9(6-7-11-10)13-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m1/s1

InChI Key: GGEVLDKXHPJKKH-SECBINFHSA-N

Physiochemical Descriptor:

Formula: C11 H12 F N O2

Molecular weight: 209.217

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
OpenEye OEToolkits	2.0.7	(3~{R})-3-(3-fluoranylphenoxy)-1-methyl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCC(Oc2cc(F)ccc2)C1=O
InChI	InChI	1.06	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
InChIKey	InChI	1.06	JWLJWMCLUCDWSD-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@@H](Oc2cccc(F)c2)C1=O
SMILES	CACTVS	3.385	CN1CC[CH](Oc2cccc(F)c2)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CC[C@H](C1=O)Oc2cccc(c2)F
SMILES	OpenEye OEToolkits	2.0.7	CN1CCC(C1=O)Oc2cccc(c2)F

Chemical Database Mapping

Database	Reference ID
PubChem	96002648