tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C22H29N3O4 — CID 164540869

IUPACtert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24-12-16-8-9-17(13-24)25(16)15-6-4-14(5-7-15)18-10-11-19(26)23-20(18)27/h4-7,16-18H,8-13H2,1-3H3,(H,23,26,27)
InChIKeyPUHQGMUFXPMKAQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 164540869) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID164540869
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nametert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C2CCC(=O)NC2=O)cc1
InChIInChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24-12-16-8-9-17(13-24)25(16)15-6-4-14(5-7-15)18-10-11-19(26)23-20(18)27/h4-7,16-18H,8-13H2,1-3H3,(H,23,26,27)
InChIKeyPUHQGMUFXPMKAQ-UHFFFAOYSA-N
XLogP2.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-1-yl]piperidine-1-carboxylate
CID 177362869
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 4-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3-methylazetidin-3-yl]piperazine-1-carboxylate
CID 177364649
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-4-methylphenyl]piperazine-1-carboxylate
CID 170979417
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 6-[3-(2,6-dioxopiperidin-3-yl)phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979336
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl 8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164567394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 164540869) is tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccc(C2CCC(=O)NC2=O)cc1.
What is the InChIKey of tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PUHQGMUFXPMKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(2,3)29-21(28)24-12-16-8-9-17(13-24)25(16)15-6-4-14(5-7-15)18-10-11-19(26)23-20(18)27/h4-7,16-18H,8-13H2,1-3H3,(H,23,26,27).
What are the key properties of tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 164540869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).