tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate

C18H19IN2O5 — CID 147054777

IUPACtert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O
InChIInChI=1S/C18H19IN2O5/c1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19/h4-6,13H,7-9H2,1-3H3
InChIKeyBCADIGVEOWZXMW-UHFFFAOYSA-N
MW470.26 g/mol
LogP2.70
Rot. Bonds1

About tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate (PubChem CID 147054777) has the molecular formula C18H19IN2O5 and a molecular weight of 470.26 g/mol. Its IUPAC name is tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
PubChem CID147054777
Molecular FormulaC18H19IN2O5
Molecular Weight470.26 g/mol
Exact Mass470.03
IUPAC Nametert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O
InChIInChI=1S/C18H19IN2O5/c1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19/h4-6,13H,7-9H2,1-3H3
InChIKeyBCADIGVEOWZXMW-UHFFFAOYSA-N
XLogP2.70
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-[7-[9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]-2,8-dioxononyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 167688471
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 138466780
3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne
CID 167598804
tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 159218529
tert-butyl 3-[7-[10-[[2-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodec-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393847
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
tert-butyl 3-[4-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]-10-oxodecanoyl]amino]-1,3-dioxoisoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 172751941
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
tert-butyl 3-[3-[4-(aminomethyl)phenyl]-2-oxoimidazolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 138467667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate (CID 147054777) is tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O.
What is the InChIKey of tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is BCADIGVEOWZXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O5/c1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19/h4-6,13H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 470.26 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 147054777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).