ISDA: 9VZ2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUB

IUPAC Name: (2~{R})-2-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCC[C@@H]2[C@H]1CCCN1

InChI: InChI=1S/C14H19N/c1-2-7-12-11(5-1)6-3-8-13(12)14-9-4-10-15-14/h1-2,5,7,13-15H,3-4,6,8-10H2/t13-,14+/m0/s1

InChI Key: FZCLJELINMIBEH-UONOGXRCSA-N

Physiochemical Descriptor:

Formula: C14 H19 N

Molecular weight: 201.307

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-2-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H19N/c1-2-7-12-11(5-1)6-3-8-13(12)14-9-4-10-15-14/h1-2,5,7,13-15H,3-4,6,8-10H2/t13-,14+/m0/s1
InChIKey	InChI	1.06	FZCLJELINMIBEH-UONOGXRCSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN[C@H](C1)[C@H]2CCCc3ccccc23
SMILES	CACTVS	3.385	C1CN[CH](C1)[CH]2CCCc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCC[C@@H]2[C@H]3CCCN3
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCCC2C3CCCN3