tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate

C20H27N3O4 — CID 146244196

IUPACtert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate
SMILESCC1c2cccc(NCC(=O)OC(C)(C)C)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C20H27N3O4/c1-12-13-6-5-7-15(21-10-18(25)27-20(2,3)4)14(13)11-23(12)16-8-9-17(24)22-19(16)26/h5-7,12,16,21H,8-11H2,1-4H3,(H,22,24,26)
InChIKeyPDBHSYSYLHBQIE-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate

tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate (PubChem CID 146244196) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate
PubChem CID146244196
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate
SMILESCC1c2cccc(NCC(=O)OC(C)(C)C)c2CN1C1CCC(=O)NC1=O
InChIInChI=1S/C20H27N3O4/c1-12-13-6-5-7-15(21-10-18(25)27-20(2,3)4)14(13)11-23(12)16-8-9-17(24)22-19(16)26/h5-7,12,16,21H,8-11H2,1-4H3,(H,22,24,26)
InChIKeyPDBHSYSYLHBQIE-UHFFFAOYSA-N
XLogP2.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
methyl 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-4-yl]amino]ethyl]-1-oxidoazetidin-1-ium-3-yl]oxyacetate
CID 167470994
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetate;tert-butyl propanoate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;2-(2,6-dioxopiperidin-3-yl)-4-methylisoindole-1,3-dione
CID 160918370
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-2,3-dihydroindol-4-yl]piperidin-1-yl]acetate
CID 170624626
tert-butyl 2-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-2,3-dihydroindol-4-yl]piperidin-1-yl]acetate
CID 170625132
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]cyclohexyl]carbamate
CID 170702175
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
3-(4-hydroxy-1-sulfanyl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 176674099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate (CID 146244196) is tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate is CC1c2cccc(NCC(=O)OC(C)(C)C)c2CN1C1CCC(=O)NC1=O.
What is the InChIKey of tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate?
The InChIKey is PDBHSYSYLHBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-12-13-6-5-7-15(21-10-18(25)27-20(2,3)4)14(13)11-23(12)16-8-9-17(24)22-19(16)26/h5-7,12,16,21H,8-11H2,1-4H3,(H,22,24,26).
What are the key properties of tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate?
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate has a molecular weight of 373.45 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1-methyl-1,3-dihydroisoindol-4-yl]amino]acetate is sourced from PubChem (CID 146244196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).