tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate

C29H36N4O8S — CID 87331158

About tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 87331158) has the molecular formula C29H36N4O8S and a molecular weight of 600.69 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 87331158
• Molecular Formula: C29H36N4O8S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.23
• IUPAC Name: tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1c1nc2ccccc2n1CCOS(C)(=O)=O
• InChI: InChI=1S/C29H36N4O8S/c1-29(2,3)41-28(35)33-12-11-20(30-27(34)19-9-10-24-25(17-19)39-16-15-38-24)18-23(33)26-31-21-7-5-6-8-22(21)32(26)13-14-40-42(4,36)37/h5-10,17,20,23H,11-16,18H2,1-4H3,(H,30,34)
• InChIKey: OSDVDZKDVMMDOE-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 138.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate (CID 87331158) is tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1c1nc2ccccc2n1CCOS(C)(=O)=O.

What is the InChIKey of tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is OSDVDZKDVMMDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O8S/c1-29(2,3)41-28(35)33-12-11-20(30-27(34)19-9-10-24-25(17-19)39-16-15-38-24)18-23(33)26-31-21-7-5-6-8-22(21)32(26)13-14-40-42(4,36)37/h5-10,17,20,23H,11-16,18H2,1-4H3,(H,30,34).

What are the key properties of tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 600.69 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-[1-(2-methylsulfonyloxyethyl)benzimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87331158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).