tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate

C22H23N3O6 — CID 138694831

IUPACtert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O6/c1-22(2,3)31-21(30)24(4)12-6-8-13-7-5-9-14-17(13)20(29)25(19(14)28)15-10-11-16(26)23-18(15)27/h5,7,9,15H,10-12H2,1-4H3,(H,23,26,27)
InChIKeyMTPIKSSIQQIYHY-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.31
Rot. Bonds2

About tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate

tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate (PubChem CID 138694831) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
PubChem CID138694831
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nametert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate
SMILESCN(CC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H23N3O6/c1-22(2,3)31-21(30)24(4)12-6-8-13-7-5-9-14-17(13)20(29)25(19(14)28)15-10-11-16(26)23-18(15)27/h5,7,9,15H,10-12H2,1-4H3,(H,23,26,27)
InChIKeyMTPIKSSIQQIYHY-UHFFFAOYSA-N
XLogP1.31
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]ethyl]-N-methylcarbamate
CID 138694184
tert-butyl N-[5-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynoxy]pentyl]-N-methylcarbamate
CID 138695713
4-but-1-ynyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159184861
tert-butyl N-[3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxy]propyl]-N-methylcarbamate
CID 146598924
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethynyl]phenyl]acetate
CID 167164156
tert-butyl N-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxynon-5-ynyl]-N-methylcarbamate
CID 170979859
tert-butyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylcarbamate
CID 139373757
2-(2,6-dioxopiperidin-3-yl)-4-prop-1-ynylisoindole-1,3-dione
CID 146410790
tert-butyl N-[1-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynoyl]piperidin-4-yl]carbamate
CID 167462744
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]pent-4-ynyl carbamate
CID 175144492
tert-butyl N-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 146598676
tert-butyl N-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexyl]-N-methylcarbamate
CID 146599147

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate (CID 138694831) is tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate is CN(CC#Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate?
The InChIKey is MTPIKSSIQQIYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-22(2,3)31-21(30)24(4)12-6-8-13-7-5-9-14-17(13)20(29)25(19(14)28)15-10-11-16(26)23-18(15)27/h5,7,9,15H,10-12H2,1-4H3,(H,23,26,27).
What are the key properties of tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate?
tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate has a molecular weight of 425.44 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]prop-2-ynyl]-N-methylcarbamate is sourced from PubChem (CID 138694831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).