Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C₁₀H₁₆F₃NO₂ — CID 172626139

About Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate

Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 172626139) has the molecular formula C₁₀H₁₆F₃NO₂ and a molecular weight of 239.24 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
• PubChem CID: 172626139
• Molecular Formula: C₁₀H₁₆F₃NO₂
• Molecular Weight: 239.24 g/mol
• Exact Mass: 239.11
• IUPAC Name: tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1
• InChI: InChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-4-6(5-14-7)10(11,12)13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1
• InChIKey: KERRIIBHHXHIBU-RNFRBKRXSA-N
• XLogP: 1.87
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.24
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?

The IUPAC name of Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 172626139) is tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?

The canonical SMILES for Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](C(F)(F)F)CN1.

What is the InChIKey of Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?

The InChIKey is KERRIIBHHXHIBU-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-9(2,3)16-8(15)7-4-6(5-14-7)10(11,12)13/h6-7,14H,4-5H2,1-3H3/t6-,7-/m1/s1.

What are the key properties of Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate?

Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 239.24 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R,4R)-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 172626139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172626139 — identifiers, structure, computed properties (public domain)

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