tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate

C21H25N3O7 — CID 154670537

IUPACtert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(29)23-9-12(10-23)30-11-4-5-13-14(8-11)19(28)24(18(13)27)15-6-7-16(25)22-17(15)26/h4-5,8,12,15,18,27H,6-7,9-10H2,1-3H3,(H,22,25,26)
InChIKeyDPBYQBFQGIWFKC-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate (PubChem CID 154670537) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate
PubChem CID154670537
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nametert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)C1
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(29)23-9-12(10-23)30-11-4-5-13-14(8-11)19(28)24(18(13)27)15-6-7-16(25)22-17(15)26/h4-5,8,12,15,18,27H,6-7,9-10H2,1-3H3,(H,22,25,26)
InChIKeyDPBYQBFQGIWFKC-UHFFFAOYSA-N
XLogP0.94
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidine-1-carboxylate
CID 163765190
tert-butyl 3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]azetidine-1-carboxylate
CID 171572268
tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate;tert-butyl 4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]-3-fluoropiperidin-1-yl]cyclobutyl]oxypiperidine-1-carboxylate
CID 167540560
2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
CID 166855541
3-(5-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 139483267
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
[1-tert-butyl-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hexaneperoxoate
CID 175565572
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazine-1-carboxylate
CID 156820716
tert-butyl (3aR,7aS)-5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 167401121
tert-butyl 3-(9H-fluoren-2-yloxy)azetidine-1-carboxylate
CID 163184937
tert-butyl 6-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165371586

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate (CID 154670537) is tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3O)C1.
What is the InChIKey of tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate?
The InChIKey is DPBYQBFQGIWFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-21(2,3)31-20(29)23-9-12(10-23)30-11-4-5-13-14(8-11)19(28)24(18(13)27)15-6-7-16(25)22-17(15)26/h4-5,8,12,15,18,27H,6-7,9-10H2,1-3H3,(H,22,25,26).
What are the key properties of tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 154670537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).