tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate

C20H21N3O6 — CID 139370889

IUPACtert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H21N3O6/c1-20(2,3)29-19(28)21-10-9-11-5-4-6-12-15(11)18(27)23(17(12)26)13-7-8-14(24)22-16(13)25/h4-6,9-10,13H,7-8H2,1-3H3,(H,21,28)(H,22,24,25)/b10-9+
InChIKeyUBNGCDHTFUHNQV-MDZDMXLPSA-N
MW399.40 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate

tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate (PubChem CID 139370889) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
PubChem CID139370889
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Nametert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H21N3O6/c1-20(2,3)29-19(28)21-10-9-11-5-4-6-12-15(11)18(27)23(17(12)26)13-7-8-14(24)22-16(13)25/h4-6,9-10,13H,7-8H2,1-3H3,(H,21,28)(H,22,24,25)/b10-9+
InChIKeyUBNGCDHTFUHNQV-MDZDMXLPSA-N
XLogP1.58
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
CID 139373743
4-(3,3-dimethylbut-1-enyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176736560
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
tert-butyl N-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]carbamate
CID 138611967
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 156735915
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803
tert-butyl 2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropanoate
CID 175590133
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
tert-butyl N-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]piperazin-1-yl]carbamate
CID 155682740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate (CID 139370889) is tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate is CC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The InChIKey is UBNGCDHTFUHNQV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-20(2,3)29-19(28)21-10-9-11-5-4-6-12-15(11)18(27)23(17(12)26)13-7-8-14(24)22-16(13)25/h4-6,9-10,13H,7-8H2,1-3H3,(H,21,28)(H,22,24,25)/b10-9+.
What are the key properties of tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate has a molecular weight of 399.40 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate is sourced from PubChem (CID 139370889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).