tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate

C20H26N4O6 — CID 162432113

IUPACtert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C20H26N4O6/c1-20(2,3)30-19(29)22-10-9-21-12-6-4-5-11-15(12)18(28)24(17(11)27)13-7-8-14(25)23-16(13)26/h4-6,13,17,21,27H,7-10H2,1-3H3,(H,22,29)(H,23,25,26)
InChIKeyPHOANOOWAZDGTA-UHFFFAOYSA-N
MW418.45 g/mol
LogP0.88
Rot. Bonds5

About tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate (PubChem CID 162432113) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
PubChem CID162432113
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Nametert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C20H26N4O6/c1-20(2,3)30-19(29)22-10-9-21-12-6-4-5-11-15(12)18(28)24(17(11)27)13-7-8-14(25)23-16(13)26/h4-6,13,17,21,27H,7-10H2,1-3H3,(H,22,29)(H,23,25,26)
InChIKeyPHOANOOWAZDGTA-UHFFFAOYSA-N
XLogP0.88
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138627254
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid
CID 142156257
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 163966525
tert-butyl 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoate
CID 146410711
5-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]pentanoic acid
CID 154672093
4-(2-aminoethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;tert-butyl N-(2-aminoethyl)carbamate;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-(propylamino)isoindole-1,3-dione
CID 160601253
tert-butyl N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]carbamate
CID 155682740
tert-butyl N-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-3-methylbutoxy]-2-methylpropyl]carbamate
CID 170605946
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate
CID 154670537

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate (CID 162432113) is tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O.
What is the InChIKey of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate?
The InChIKey is PHOANOOWAZDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-20(2,3)30-19(29)22-10-9-21-12-6-4-5-11-15(12)18(28)24(17(11)27)13-7-8-14(25)23-16(13)26/h4-6,13,17,21,27H,7-10H2,1-3H3,(H,22,29)(H,23,25,26).
What are the key properties of tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate has a molecular weight of 418.45 g/mol, XLogP of 0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 162432113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).