tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate

C17H22N2O4 — CID 134509436

IUPACtert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
SMILESCN(CCN1C(=O)c2ccccc2C1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-14(20)11-18(4)9-10-19-15(21)12-7-5-6-8-13(12)16(19)22/h5-8H,9-11H2,1-4H3
InChIKeyZOONNJZUUDQBBF-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.56
Rot. Bonds5

About tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate

tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate (PubChem CID 134509436) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
PubChem CID134509436
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate
SMILESCN(CCN1C(=O)c2ccccc2C1=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-14(20)11-18(4)9-10-19-15(21)12-7-5-6-8-13(12)16(19)22/h5-8H,9-11H2,1-4H3
InChIKeyZOONNJZUUDQBBF-UHFFFAOYSA-N
XLogP1.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate 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

2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
tert-butyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]propanoate
CID 134839808
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl] 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 155179926
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-methylanilino)acetate
CID 19001995
tert-butyl 2-[4-(1,3-dioxoisoindol-2-yl)butyl-(9H-fluoren-9-ylmethoxycarbonylamino)amino]acetate
CID 101025400
methyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-methylcarbamate
CID 170984962
2-[2-[tert-butyl-[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]ethyl]isoindole-1,3-dione
CID 175771620
tert-butyl 3-[3-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]propanoate
CID 69213221
tert-butyl 2-(N-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2-phenylanilino)acetate
CID 19001926
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate (CID 134509436) is tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate is CN(CCN1C(=O)c2ccccc2C1=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate?
The InChIKey is ZOONNJZUUDQBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-14(20)11-18(4)9-10-19-15(21)12-7-5-6-8-13(12)16(19)22/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate?
tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate has a molecular weight of 318.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]acetate is sourced from PubChem (CID 134509436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).