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

C23H30N4O6 — CID 169120910

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

tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 169120910) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 169120910
• Molecular Formula: C23H30N4O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)c21
• InChI: InChI=1S/C23H30N4O6/c1-23(2,3)33-22(32)26-11-10-13(17(28)12-26)14-6-5-7-15-19(14)25(4)21(31)27(15)16-8-9-18(29)24-20(16)30/h5-7,13,16-17,28H,8-12H2,1-4H3,(H,24,29,30)/t13-,16?,17+/m1/s1
• InChIKey: VNAIHKOHGFMVKQ-SCMQIHGUSA-N
• XLogP: 1.40
• TPSA: 122.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate (CID 169120910) is tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc([C@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3O)c21.

What is the InChIKey of tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is VNAIHKOHGFMVKQ-SCMQIHGUSA-N. The full InChI is InChI=1S/C23H30N4O6/c1-23(2,3)33-22(32)26-11-10-13(17(28)12-26)14-6-5-7-15-19(14)25(4)21(31)27(15)16-8-9-18(29)24-20(16)30/h5-7,13,16-17,28H,8-12H2,1-4H3,(H,24,29,30)/t13-,16?,17+/m1/s1.

What are the key properties of tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 169120910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).