butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

C13H15F6NO5 — CID 15607432

IUPACbutyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F6NO5/c1-2-3-4-24-9(21)8-5-7(25-11(23)13(17,18)19)6-20(8)10(22)12(14,15)16/h7-8H,2-6H2,1H3
InChIKeyHHUVJOYDNNJSIT-UHFFFAOYSA-N
MW379.25 g/mol
LogP1.97
Rot. Bonds5

About butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (PubChem CID 15607432) has the molecular formula C13H15F6NO5 and a molecular weight of 379.25 g/mol. Its IUPAC name is butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
PubChem CID15607432
Molecular FormulaC13H15F6NO5
Molecular Weight379.25 g/mol
Exact Mass379.09
IUPAC Namebutyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C13H15F6NO5/c1-2-3-4-24-9(21)8-5-7(25-11(23)13(17,18)19)6-20(8)10(22)12(14,15)16/h7-8H,2-6H2,1H3
InChIKeyHHUVJOYDNNJSIT-UHFFFAOYSA-N
XLogP1.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (CID 15607432) is butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is CCCCOC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F.
What is the InChIKey of butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The InChIKey is HHUVJOYDNNJSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO5/c1-2-3-4-24-9(21)8-5-7(25-11(23)13(17,18)19)6-20(8)10(22)12(14,15)16/h7-8H,2-6H2,1H3.
What are the key properties of butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate has a molecular weight of 379.25 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 15607432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).