dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate

C18H20N2O7 — CID 168570020

IUPACdimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2c(cc1N1CCCCC1=O)OCO2)C(=O)OC
InChIInChI=1S/C18H20N2O7/c1-24-17(22)8-12(18(23)25-2)19-11-7-14-15(27-10-26-14)9-13(11)20-6-4-3-5-16(20)21/h7-9,19H,3-6,10H2,1-2H3/b12-8+
InChIKeyGACMIWAEMWQVJY-XYOKQWHBSA-N
MW376.37 g/mol
LogP1.57
Rot. Bonds5

About dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate

dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate (PubChem CID 168570020) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate
PubChem CID168570020
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Namedimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc2c(cc1N1CCCCC1=O)OCO2)C(=O)OC
InChIInChI=1S/C18H20N2O7/c1-24-17(22)8-12(18(23)25-2)19-11-7-14-15(27-10-26-14)9-13(11)20-6-4-3-5-16(20)21/h7-9,19H,3-6,10H2,1-2H3/b12-8+
InChIKeyGACMIWAEMWQVJY-XYOKQWHBSA-N
XLogP1.57
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (E)-2-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)amino]but-2-enedioate
CID 168566063
dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
CID 168569415
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 7686735
dimethyl (E)-2-(3-methoxy-4-piperidin-1-ylanilino)but-2-enedioate
CID 168569840
(1Z)-2-amino-2-imino-N-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]ethanimidoyl cyanide
CID 172977279
ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
CID 168513665
dimethyl (E)-2-(2,5-dimethoxy-4-morpholin-4-ylanilino)but-2-enedioate
CID 168568591
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
N-(6-amino-1,3-benzodioxol-5-yl)-2-(2-oxoazocan-1-yl)acetamide;hydrochloride
CID 119619025
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate (CID 168570020) is dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1cc2c(cc1N1CCCCC1=O)OCO2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate?
The InChIKey is GACMIWAEMWQVJY-XYOKQWHBSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-24-17(22)8-12(18(23)25-2)19-11-7-14-15(27-10-26-14)9-13(11)20-6-4-3-5-16(20)21/h7-9,19H,3-6,10H2,1-2H3/b12-8+.
What are the key properties of dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate has a molecular weight of 376.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[6-(2-oxopiperidin-1-yl)-1,3-benzodioxol-5-yl]amino]but-2-enedioate is sourced from PubChem (CID 168570020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).