ISDA: 9OZK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CE9

IUPAC Name: (2R)-2-phenylcyclobutane-1,1-dicarboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CCC2)cc1

InChI: InChI=1S/C10H12/c1-2-5-9(6-3-1)10-7-4-8-10/h1-3,5-6,10H,4,7-8H2

InChI Key: UJMBCHVRTIOTKC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H12 O4

Molecular weight: 220.221

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-2-phenylcyclobutane-1,1-dicarboxylic acid
OpenEye OEToolkits	3.1.0.0	(2~{R})-2-phenylcyclobutane-1,1-dicarboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC(=O)C1(CCC1c1ccccc1)C(O)=O
InChI	InChI	1.06	InChI=1S/C12H12O4/c13-10(14)12(11(15)16)7-6-9(12)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKey	InChI	1.06	XUUXKHXLMLVJJP-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1(CC[C@@H]1c2ccccc2)C(O)=O
SMILES	CACTVS	3.385	OC(=O)C1(CC[CH]1c2ccccc2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)[C@H]2CCC2(C(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C2CCC2(C(=O)O)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	899882
ZINC	ZINC000004350195