ISDA: 3ZMJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: L61

IUPAC Name: 2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H19 N O3

Molecular weight: 249.306

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate
OpenEye OEToolkits	1.9.2	2-methylpropyl N-[(1R)-3-oxidanylidene-1-phenyl-propyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC(C)C)NC(c1ccccc1)CC=O
InChI	InChI	1.03	InChI=1S/C14H19NO3/c1-11(2)10-18-14(17)15-13(8-9-16)12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,15,17)/t13-/m1/s1
InChIKey	InChI	1.03	DANIFTQCKXMYRY-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)COC(=O)N[C@H](CC=O)c1ccccc1
SMILES	CACTVS	3.385	CC(C)COC(=O)N[CH](CC=O)c1ccccc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)COC(=O)N[C@H](CC=O)c1ccccc1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)COC(=O)NC(CC=O)c1ccccc1

Chemical Database Mapping

Database	Reference ID
PubChem	78225404
ZINC	ZINC000095921011