tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate

C23H31ClIN3O6 — CID 172633352

About tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate (PubChem CID 172633352) has the molecular formula C23H31ClIN3O6 and a molecular weight of 607.87 g/mol. Its IUPAC name is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate
• PubChem CID: 172633352
• Molecular Formula: C23H31ClIN3O6
• Molecular Weight: 607.87 g/mol
• Exact Mass: 607.09
• IUPAC Name: tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1N=C(c2ccccc2Cl)I=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31ClIN3O6/c1-21(2,3)32-18(29)27(19(30)33-22(4,5)6)17-25-16(14-12-10-11-13-15(14)24)26-28(17)20(31)34-23(7,8)9/h10-13H,1-9H3
• InChIKey: ACPZILGRTQLLRQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 97.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.87
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate?

The IUPAC name of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate (CID 172633352) is tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate?

The canonical SMILES for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate is CC(C)(C)OC(=O)N1N=C(c2ccccc2Cl)I=C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate?

The InChIKey is ACPZILGRTQLLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClIN3O6/c1-21(2,3)32-18(29)27(19(30)33-22(4,5)6)17-25-16(14-12-10-11-13-15(14)24)26-28(17)20(31)34-23(7,8)9/h10-13H,1-9H3.

What are the key properties of tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate?

tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate has a molecular weight of 607.87 g/mol, XLogP of 6.48, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-chlorophenyl)-1λ3-ioda-3,4-diazacyclopenta-1,4-diene-3-carboxylate is sourced from PubChem (CID 172633352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).