tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

C24H30N4O6 — CID 169120443

IUPACtert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3COC4(C3)CN(C(=O)OC(C)(C)C)C4)c21
InChIInChI=1S/C24H30N4O6/c1-23(2,3)34-22(32)27-12-24(13-27)10-14(11-33-24)15-6-5-7-16-19(15)26(4)21(31)28(16)17-8-9-18(29)25-20(17)30/h5-7,14,17H,8-13H2,1-4H3,(H,25,29,30)
InChIKeyCSYCBXKDSASJHW-UHFFFAOYSA-N
MW470.53 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 169120443) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID169120443
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Nametert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3COC4(C3)CN(C(=O)OC(C)(C)C)C4)c21
InChIInChI=1S/C24H30N4O6/c1-23(2,3)34-22(32)27-12-24(13-27)10-14(11-33-24)15-6-5-7-16-19(15)26(4)21(31)28(16)17-8-9-18(29)25-20(17)30/h5-7,14,17H,8-13H2,1-4H3,(H,25,29,30)
InChIKeyCSYCBXKDSASJHW-UHFFFAOYSA-N
XLogP1.81
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
CID 169120910
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
tert-butyl 4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 170408492
tert-butyl 4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidine-1-carboxylate
CID 163378239
tert-butyl 3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-6,8-dihydropyrrolo[3,4-e]benzimidazole-7-carboxylate
CID 171588131
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599264
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3,6-dimethyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 164567017
tert-butyl 2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 146599514
tert-butyl 2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 146598752
tert-butyl (1S,6R)-6-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 170091664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (CID 169120443) is tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3COC4(C3)CN(C(=O)OC(C)(C)C)C4)c21.
What is the InChIKey of tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is CSYCBXKDSASJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-23(2,3)34-22(32)27-12-24(13-27)10-14(11-33-24)15-6-5-7-16-19(15)26(4)21(31)28(16)17-8-9-18(29)25-20(17)30/h5-7,14,17H,8-13H2,1-4H3,(H,25,29,30).
What are the key properties of tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 169120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).