ISDA: 6SXX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: LXQ

IUPAC Name: (3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCNC1

InChI: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2

InChI Key: RWRDLPDLKQPQOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H11 N O3

Molecular weight: 157.167

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-1-ethanoylpyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C7H11NO3/c1-5(9)8-3-2-6(4-8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m1/s1
InChIKey	InChI	1.03	FEQQMBBBBFVNMN-ZCFIWIBFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CC[C@H](C1)C(O)=O
SMILES	CACTVS	3.385	CC(=O)N1CC[CH](C1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CC[C@H](C1)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(C1)C(=O)O

Chemical Database Mapping