Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C₁₇H₂₀ClN₅O₄ — CID 170117884

About Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 170117884) has the molecular formula C₁₇H₂₀ClN₅O₄ and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

• Compound Name: Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
• PubChem CID: 170117884
• Molecular Formula: C₁₇H₂₀ClN₅O₄
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.12
• IUPAC Name: ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
• SMILES: CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c([N+](=O)[O-])ccc12
• InChI: InChI=1S/C17H20ClN5O4/c1-2-27-16(24)13-9-3-5-10(6-4-9)14(13)19-15-11-7-8-12(23(25)26)22(11)21-17(18)20-15/h7-10,13-14H,2-6H2,1H3,(H,19,20,21)/t9?,10?,13-,14-/m0/s1
• InChIKey: TZQXWFZJRDRMTE-FMPDERDJSA-N
• XLogP: 3.07
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
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 Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?

The IUPAC name of Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 170117884) is ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

What is the SMILES notation for Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?

The canonical SMILES for Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Cl)nn2c([N+](=O)[O-])ccc12.

What is the InChIKey of Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?

The InChIKey is TZQXWFZJRDRMTE-FMPDERDJSA-N. The full InChI is InChI=1S/C17H20ClN5O4/c1-2-27-16(24)13-9-3-5-10(6-4-9)14(13)19-15-11-7-8-12(23(25)26)22(11)21-17(18)20-15/h7-10,13-14H,2-6H2,1H3,(H,19,20,21)/t9?,10?,13-,14-/m0/s1.

What are the key properties of Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?

Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (2S,3S)-3-[(2-chloro-7-nitropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 170117884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170117884 — identifiers, structure, computed properties (public domain)

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