ISDA: 3ZMH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L62

IUPAC Name: cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)OC1CCCC1

InChI: InChI=1S/C13H17NO2/c15-13(16-12-8-4-5-9-12)14-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,14,15)

InChI Key: WVKXKDWNHMAEPS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H19 N O3

Molecular weight: 261.316

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	cyclopentyl [(1R)-3-oxo-1-phenylpropyl]carbamate
OpenEye OEToolkits	1.9.2	cyclopentyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1CCCC1)NC(c2ccccc2)CC=O
InChI	InChI	1.03	InChI=1S/C15H19NO3/c17-11-10-14(12-6-2-1-3-7-12)16-15(18)19-13-8-4-5-9-13/h1-3,6-7,11,13-14H,4-5,8-10H2,(H,16,18)/t14-/m1/s1
InChIKey	InChI	1.03	JHRUSYOIALPZLD-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	O=CC[C@@H](NC(=O)OC1CCCC1)c2ccccc2
SMILES	CACTVS	3.385	O=CC[CH](NC(=O)OC1CCCC1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H](CC=O)NC(=O)OC2CCCC2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(CC=O)NC(=O)OC2CCCC2

Chemical Database Mapping

Database	Reference ID
PubChem	78225518
ZINC	ZINC000095920822