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

C20H23N3O6 — CID 139373743

IUPACtert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1O)C2=O
InChIInChI=1S/C20H23N3O6/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/h4-6,9-10,13,16,25H,7-8H2,1-3H3,(H,21,28)(H,22,24)/b10-9+
InChIKeyFFWKJRAGNIIKTO-MDZDMXLPSA-N
MW401.42 g/mol
LogP1.38
Rot. Bonds3

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

tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate (PubChem CID 139373743) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
PubChem CID139373743
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Nametert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1O)C2=O
InChIInChI=1S/C20H23N3O6/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/h4-6,9-10,13,16,25H,7-8H2,1-3H3,(H,21,28)(H,22,24)/b10-9+
InChIKeyFFWKJRAGNIIKTO-MDZDMXLPSA-N
XLogP1.38
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate
CID 139370889
tert-butyl N-[3-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 166982467
tert-butyl N-[2-[2-[2-[[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 167041549
tert-butyl N-[2-[2-[2-[[2-(2-methyl-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 171510890
2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-N-phenylacetamide
CID 134571952
4-(3,3-dimethylbut-1-enyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176736560
3-[2-[2-[2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]propanoic acid
CID 167471229
tert-butyl N-[2-(2-hydroxyphenyl)ethenyl]carbamate
CID 175281086
4-[3-[3-cyclopentylpropyl(methyl)amino]propoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 153358744
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
CID 138467204
tert-butyl N-[4-(1,3-dioxoisoindol-2-yl)piperidin-3-yl]carbamate
CID 131732939
4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperidin-4-yl]amino]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177054509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate (CID 139373743) is tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate is CC(C)(C)OC(=O)N/C=C/c1cccc2c1C(=O)N(C1CCC(=O)NC1O)C2=O.
What is the InChIKey of tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
The InChIKey is FFWKJRAGNIIKTO-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23N3O6/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/h4-6,9-10,13,16,25H,7-8H2,1-3H3,(H,21,28)(H,22,24)/b10-9+.
What are the key properties of tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate?
tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethenyl]carbamate is sourced from PubChem (CID 139373743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).