tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate

C18H17ClN2O6 — CID 138466780

IUPACtert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1=O
InChIInChI=1S/C18H17ClN2O6/c1-18(2,3)27-17(26)21-12(22)8-7-11(15(21)24)20-14(23)9-5-4-6-10(19)13(9)16(20)25/h4-6,11H,7-8H2,1-3H3
InChIKeyWWAAHCWXEZKHAP-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate

tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate (PubChem CID 138466780) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
PubChem CID138466780
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Nametert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1=O
InChIInChI=1S/C18H17ClN2O6/c1-18(2,3)27-17(26)21-12(22)8-7-11(15(21)24)20-14(23)9-5-4-6-10(19)13(9)16(20)25/h4-6,11H,7-8H2,1-3H3
InChIKeyWWAAHCWXEZKHAP-UHFFFAOYSA-N
XLogP2.39
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate
CID 147054777
tert-butyl [2-[1-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl] carbonate
CID 166452034
tert-butyl 3-[7-(but-3-ynylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 177270275
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 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
tert-butyl 3-[4-(3-methylphenyl)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidine-1-carboxylate
CID 159218529
tert-butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]piperidine-1-carboxylate
CID 162482506
4-methyl-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 142650795
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
tert-butyl N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]carbamate
CID 131999803

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate (CID 138466780) is tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(N2C(=O)c3cccc(Cl)c3C2=O)C1=O.
What is the InChIKey of tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
The InChIKey is WWAAHCWXEZKHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-18(2,3)27-17(26)21-12(22)8-7-11(15(21)24)20-14(23)9-5-4-6-10(19)13(9)16(20)25/h4-6,11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate?
tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate has a molecular weight of 392.80 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chloro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate is sourced from PubChem (CID 138466780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).