Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C₂₁H₂₃N₃O₆ — CID 102207240

About Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 102207240) has the molecular formula C₂₁H₂₃N₃O₆ and a molecular weight of 413.43 g/mol. Its IUPAC name is dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
• PubChem CID: 102207240
• Molecular Formula: C₂₁H₂₃N₃O₆
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.16
• IUPAC Name: dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32
• InChI: InChI=1S/C21H23N3O6/c1-11-14-10-15(12-6-8-13(9-7-12)24(27)28)22-17(20(26)30-5)16(19(25)29-4)18(23(14)22)21(11,2)3/h6-9,15,18H,10H2,1-5H3/t15-,18+/m0/s1
• InChIKey: AAVBJECPJCXRNM-MAUKXSAKSA-N
• XLogP: 2.85
• TPSA: 102.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?

The IUPAC name of Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 102207240) is dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

What is the SMILES notation for Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?

The canonical SMILES for Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2[C@H](c3ccc([N+](=O)[O-])cc3)CC3=C(C)C(C)(C)[C@@H]1N32.

What is the InChIKey of Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?

The InChIKey is AAVBJECPJCXRNM-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11-14-10-15(12-6-8-13(9-7-12)24(27)28)22-17(20(26)30-5)16(19(25)29-4)18(23(14)22)21(11,2)3/h6-9,15,18H,10H2,1-5H3/t15-,18+/m0/s1.

What are the key properties of Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?

Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Dimethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 102207240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 102207240 — identifiers, structure, computed properties (public domain)

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