ISDA: 7IB4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CDQ

IUPAC Name: (3R,4S)-4-phenoxypyrrolidin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(O[C@@H]2CCNC2)cc1

InChI: InChI=1S/C10H13NO/c1-2-4-9(5-3-1)12-10-6-7-11-8-10/h1-5,10-11H,6-8H2/t10-/m1/s1

InChI Key: SKHPQIQATRHESG-SNVBAGLBSA-N

Physiochemical Descriptor:

Formula: C10 H13 N O2

Molecular weight: 179.216

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3R,4S)-4-phenoxypyrrolidin-3-ol
OpenEye OEToolkits	3.1.0.0	(3~{R},4~{S})-4-phenoxypyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CNCC1Oc1ccccc1
InChI	InChI	1.06	InChI=1S/C10H13NO2/c12-9-6-11-7-10(9)13-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2/t9-,10+/m1/s1
InChIKey	InChI	1.06	KSSRVICONDWLSU-ZJUUUORDSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CNC[C@@H]1Oc2ccccc2
SMILES	CACTVS	3.385	O[CH]1CNC[CH]1Oc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)O[C@H]2CNC[C@H]2O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)OC2CNCC2O

Chemical Database Mapping

Database	Reference ID
PubChem	70454398
SureChEMBL	SCHEMBL10839849