ISDA: 4y2u

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49R

IUPAC Name: tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCCN2

InChI: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2

InChI Key: LBUJPTNKIBCYBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N2 O2

Molecular weight: 248.321

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
OpenEye OEToolkits	1.9.2	tert-butyl N-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2
InChI	InChI	1.03	InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKey	InChI	1.03	GAURNOYXRZQBNV-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H]1CNc2ccccc2C1
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH]1CNc2ccccc2C1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1
SMILES	OpenEye OEToolkits	1.9.2	CC(C)(C)OC(=O)NC1Cc2ccccc2NC1

Chemical Database Mapping

Database	Reference ID
PubChem	40478904
ZINC	ZINC000004202329