Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate

C₁₅H₁₉BrN₂O₃ — CID 175556350

About Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate

Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate (PubChem CID 175556350) has the molecular formula C₁₅H₁₉BrN₂O₃ and a molecular weight of 355.23 g/mol. Its IUPAC name is tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate.

Molecular Properties

• Compound Name: Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
• PubChem CID: 175556350
• Molecular Formula: C₁₅H₁₉BrN₂O₃
• Molecular Weight: 355.23 g/mol
• Exact Mass: 354.06
• IUPAC Name: tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate
• SMILES: CC(C)(C)OC(=O)CC(=O)c1cc(Br)cnc1NC1CC1
• InChI: InChI=1S/C15H19BrN2O3/c1-15(2,3)21-13(20)7-12(19)11-6-9(16)8-17-14(11)18-10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H,17,18)
• InChIKey: FVKUYIGXEDCABC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.23
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?

The IUPAC name of Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate (CID 175556350) is tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate.

What is the SMILES notation for Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?

The canonical SMILES for Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1cc(Br)cnc1NC1CC1.

What is the InChIKey of Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?

The InChIKey is FVKUYIGXEDCABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-15(2,3)21-13(20)7-12(19)11-6-9(16)8-17-14(11)18-10-4-5-10/h6,8,10H,4-5,7H2,1-3H3,(H,17,18).

What are the key properties of Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate?

Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate has a molecular weight of 355.23 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[5-bromo-2-(cyclopropylamino)-3-pyridinyl]-3-oxopropanoate is sourced from PubChem (CID 175556350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175556350 — identifiers, structure, computed properties (public domain)

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