tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate

C21H27N3O5 — CID 146598344

IUPACtert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC(=O)OC(C)(C)C)c21
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-17(26)10-6-8-13-7-5-9-14-18(13)23(4)20(28)24(14)15-11-12-16(25)22-19(15)27/h5,7,9,15H,6,8,10-12H2,1-4H3,(H,22,25,27)
InChIKeyDHBBTOYSRVVUIL-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate

tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate (PubChem CID 146598344) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
PubChem CID146598344
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC(=O)OC(C)(C)C)c21
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-17(26)10-6-8-13-7-5-9-14-18(13)23(4)20(28)24(14)15-11-12-16(25)22-19(15)27/h5,7,9,15H,6,8,10-12H2,1-4H3,(H,22,25,27)
InChIKeyDHBBTOYSRVVUIL-UHFFFAOYSA-N
XLogP1.98
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
CID 166801083
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidine-1-carboxylate
CID 146599088
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazine-1-carboxylate
CID 156861046
3-[3-methyl-2-oxo-4-(4-oxo-4-piperazin-1-ylbutyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599424
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
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
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
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
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate?
The IUPAC name of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate (CID 146598344) is tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate?
The canonical SMILES for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate?
The InChIKey is DHBBTOYSRVVUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-17(26)10-6-8-13-7-5-9-14-18(13)23(4)20(28)24(14)15-11-12-16(25)22-19(15)27/h5,7,9,15H,6,8,10-12H2,1-4H3,(H,22,25,27).
What are the key properties of tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate?
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate has a molecular weight of 401.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate is sourced from PubChem (CID 146598344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).