ISDA: 13YO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VVY

IUPAC Name: 2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COc1ccccc1)N1CCCC1

InChI: InChI=1S/C12H15NO2/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2

InChI Key: FYNNGWZCHCSIQA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N O2

Molecular weight: 205.253

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-phenoxy-1-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.7	2-phenoxy-1-pyrrolidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N1(CCCC1)C(=O)COc2ccccc2
InChI	InChI	1.03	InChI=1S/C12H15NO2/c14-12(13-8-4-5-9-13)10-15-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKey	InChI	1.03	FYNNGWZCHCSIQA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(COc1ccccc1)N2CCCC2
SMILES	CACTVS	3.385	O=C(COc1ccccc1)N2CCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)OCC(=O)N2CCCC2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)OCC(=O)N2CCCC2

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL1351238
PubChem	910270