Tert-butyl 2-(aminomethyl)-4-bromobutanoate

C₉H₁₈BrNO₂ — CID 87721894

About Tert-butyl 2-(aminomethyl)-4-bromobutanoate

Tert-butyl 2-(aminomethyl)-4-bromobutanoate (PubChem CID 87721894) has the molecular formula C₉H₁₈BrNO₂ and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-4-bromobutanoate.

Molecular Properties

• Compound Name: Tert-butyl 2-(aminomethyl)-4-bromobutanoate
• PubChem CID: 87721894
• Molecular Formula: C₉H₁₈BrNO₂
• Molecular Weight: 252.15 g/mol
• Exact Mass: 251.05
• IUPAC Name: tert-butyl 2-(aminomethyl)-4-bromobutanoate
• SMILES: CC(C)(C)OC(=O)C(CN)CCBr
• InChI: InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7H,4-6,11H2,1-3H3
• InChIKey: HVLRFBVMKZWGKN-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.15
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-(aminomethyl)-4-bromobutanoate?

The IUPAC name of Tert-butyl 2-(aminomethyl)-4-bromobutanoate (CID 87721894) is tert-butyl 2-(aminomethyl)-4-bromobutanoate.

What is the SMILES notation for Tert-butyl 2-(aminomethyl)-4-bromobutanoate?

The canonical SMILES for Tert-butyl 2-(aminomethyl)-4-bromobutanoate is CC(C)(C)OC(=O)C(CN)CCBr.

What is the InChIKey of Tert-butyl 2-(aminomethyl)-4-bromobutanoate?

The InChIKey is HVLRFBVMKZWGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7(6-11)4-5-10/h7H,4-6,11H2,1-3H3.

What are the key properties of Tert-butyl 2-(aminomethyl)-4-bromobutanoate?

Tert-butyl 2-(aminomethyl)-4-bromobutanoate has a molecular weight of 252.15 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-(aminomethyl)-4-bromobutanoate is sourced from PubChem (CID 87721894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87721894 — identifiers, structure, computed properties (public domain)

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