Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate

C₁₇H₂₅FN₂O₄ — CID 166477123

About Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate

Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate (PubChem CID 166477123) has the molecular formula C₁₇H₂₅FN₂O₄ and a molecular weight of 340.40 g/mol. Its IUPAC name is tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
• PubChem CID: 166477123
• Molecular Formula: C₁₇H₂₅FN₂O₄
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.18
• IUPAC Name: tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate
• SMILES: CC(C)(C)OC(=O)NC(=O)OC(C)(C)CCc1ccc(N)cc1F
• InChI: InChI=1S/C17H25FN2O4/c1-16(2,3)23-14(21)20-15(22)24-17(4,5)9-8-11-6-7-12(19)10-13(11)18/h6-7,10H,8-9,19H2,1-5H3,(H,20,21,22)
• InChIKey: MUMDODSZYMGOAF-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.40
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?

The IUPAC name of Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate (CID 166477123) is tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate.

What is the SMILES notation for Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?

The canonical SMILES for Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate is CC(C)(C)OC(=O)NC(=O)OC(C)(C)CCc1ccc(N)cc1F.

What is the InChIKey of Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?

The InChIKey is MUMDODSZYMGOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O4/c1-16(2,3)23-14(21)20-15(22)24-17(4,5)9-8-11-6-7-12(19)10-13(11)18/h6-7,10H,8-9,19H2,1-5H3,(H,20,21,22).

What are the key properties of Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate?

Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate has a molecular weight of 340.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-(4-amino-2-fluorophenyl)-2-methylbutan-2-yl]oxycarbonylcarbamate is sourced from PubChem (CID 166477123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166477123 — identifiers, structure, computed properties (public domain)

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