ISDA: 3ZOT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L6C

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)Oc1ccccc1

InChI: InChI=1S/C14H13NO2/c16-14(17-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)

InChI Key: FFXFWNLKXAIQRM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N O3

Molecular weight: 269.295

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Oc1ccccc1)NC(c2ccccc2)CC=O
InChI	InChI	1.03	InChI=1S/C16H15NO3/c18-12-11-15(13-7-3-1-4-8-13)17-16(19)20-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,17,19)/t15-/m1/s1
InChIKey	InChI	1.03	HHWCOMIRIZKFCW-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=CC[C@@H](NC(=O)Oc1ccccc1)c2ccccc2
SMILES	CACTVS	3.385	O=CC[CH](NC(=O)Oc1ccccc1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H](CC=O)NC(=O)Oc2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C(CC=O)NC(=O)Oc2ccccc2

Chemical Database Mapping

Database	Reference ID
PubChem	78225384
ZINC	ZINC000095920823