tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate

C24H31FN4O5 — CID 156508139

IUPACtert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C24H31FN4O5/c1-24(2,3)34-21(31)13-28-10-9-15(16(25)12-28)14-5-6-17-19(11-14)27(4)23(33)29(17)18-7-8-20(30)26-22(18)32/h5-6,11,15-16,18H,7-10,12-13H2,1-4H3,(H,26,30,32)
InChIKeyBVTZKUGTPRDXAU-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.79
Rot. Bonds4

About tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate

tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate (PubChem CID 156508139) has the molecular formula C24H31FN4O5 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate
PubChem CID156508139
Molecular FormulaC24H31FN4O5
Molecular Weight474.53 g/mol
Exact Mass474.23
IUPAC Nametert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C24H31FN4O5/c1-24(2,3)34-21(31)13-28-10-9-15(16(25)12-28)14-5-6-17-19(11-14)27(4)23(33)29(17)18-7-8-20(30)26-22(18)32/h5-6,11,15-16,18H,7-10,12-13H2,1-4H3,(H,26,30,32)
InChIKeyBVTZKUGTPRDXAU-UHFFFAOYSA-N
XLogP1.79
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate (CID 156508139) is tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)OC(C)(C)C)CC3F)cc21.
What is the InChIKey of tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate?
The InChIKey is BVTZKUGTPRDXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O5/c1-24(2,3)34-21(31)13-28-10-9-15(16(25)12-28)14-5-6-17-19(11-14)27(4)23(33)29(17)18-7-8-20(30)26-22(18)32/h5-6,11,15-16,18H,7-10,12-13H2,1-4H3,(H,26,30,32).
What are the key properties of tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate?
tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate has a molecular weight of 474.53 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetate is sourced from PubChem (CID 156508139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).