tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate

C13H20F4N2O4 — CID 135179326

IUPACtert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F
InChIInChI=1S/C13H20F4N2O4/c1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,20)/t8-,9+/m1/s1
InChIKeyZUMUXQXMEGALFM-BDAKNGLRSA-N
MW344.31 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 135179326) has the molecular formula C13H20F4N2O4 and a molecular weight of 344.31 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID135179326
Molecular FormulaC13H20F4N2O4
Molecular Weight344.31 g/mol
Exact Mass344.14
IUPAC Nametert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F
InChIInChI=1S/C13H20F4N2O4/c1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,20)/t8-,9+/m1/s1
InChIKeyZUMUXQXMEGALFM-BDAKNGLRSA-N
XLogP1.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 135179326) is tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCCOC(F)(F)F.
What is the InChIKey of tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZUMUXQXMEGALFM-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H20F4N2O4/c1-12(2,3)23-11(21)19-7-8(14)6-9(19)10(20)18-4-5-22-13(15,16)17/h8-9H,4-7H2,1-3H3,(H,18,20)/t8-,9+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 344.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-fluoro-2-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135179326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).