ISDA: 5ST9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: V8E

IUPAC Name: (4-butanoylpiperazin-1-yl)acetic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CNCCN1

InChI: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2

InChI Key: GLUUGHFHXGJENI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H18 N2 O3

Molecular weight: 214.262

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(4-butanoylpiperazin-1-yl)acetic acid
OpenEye OEToolkits	2.0.7	2-(4-butanoylpiperazin-1-yl)ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)CN1CCN(CC1)C(=O)CCC
InChI	InChI	1.06	InChI=1S/C10H18N2O3/c1-2-3-9(13)12-6-4-11(5-7-12)8-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKey	InChI	1.06	ACTLPSBNONXRJG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC(=O)N1CCN(CC1)CC(O)=O
SMILES	CACTVS	3.385	CCCC(=O)N1CCN(CC1)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC(=O)N1CCN(CC1)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCC(=O)N1CCN(CC1)CC(=O)O

Chemical Database Mapping