ISDA: 9RT1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJF

IUPAC Name: (1~{R},2~{R})-1-azanyl-2-ethyl-cyclopropane-1-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CC1

InChI: InChI=1S/C3H6/c1-2-3-1/h1-3H2

InChI Key: LVZWSLJZHVFIQJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C6 H11 N O2

Molecular weight: 129.157

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 9

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(1~{R},2~{R})-1-azanyl-2-ethyl-cyclopropane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m1/s1
InChIKey	InChI	1.06	RLHIWMRQDUCBDO-INEUFUBQSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@H]1C[C@]1(N)C(O)=O
SMILES	CACTVS	3.385	CC[CH]1C[C]1(N)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@@H]1C[C@@]1(C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	CCC1CC1(C(=O)O)N

Chemical Database Mapping