tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate

C20H28N2O6 — CID 155279322

About tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 155279322) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate
• PubChem CID: 155279322
• Molecular Formula: C20H28N2O6
• Molecular Weight: 392.45 g/mol
• Exact Mass: 392.19
• IUPAC Name: tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate
• SMILES: Cc1cc(=O)c(O)c(O)cc1C(=O)NCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H28N2O6/c1-12-9-15(23)17(25)16(24)10-14(12)18(26)21-11-13-7-5-6-8-22(13)19(27)28-20(2,3)4/h9-10,13H,5-8,11H2,1-4H3,(H,21,26)(H2,23,24,25)
• InChIKey: NAMBYSWAZUPPJH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.45
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 155279322) is tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate is Cc1cc(=O)c(O)c(O)cc1C(=O)NCC1CCCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate?

The InChIKey is NAMBYSWAZUPPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12-9-15(23)17(25)16(24)10-14(12)18(26)21-11-13-7-5-6-8-22(13)19(27)28-20(2,3)4/h9-10,13H,5-8,11H2,1-4H3,(H,21,26)(H2,23,24,25).

What are the key properties of tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate?

tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(3,4-dihydroxy-7-methyl-5-oxocyclohepta-1,3,6-triene-1-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155279322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).