butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C11H14F3NO4 — CID 527838

IUPACbutyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4/c1-2-3-6-19-9(17)7-4-5-8(16)15(7)10(18)11(12,13)14/h7H,2-6H2,1H3
InChIKeyZEXNADZGHOHCRS-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.41
Rot. Bonds4

About butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 527838) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID527838
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Namebutyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCC(=O)N1C(=O)C(F)(F)F
InChIInChI=1S/C11H14F3NO4/c1-2-3-6-19-9(17)7-4-5-8(16)15(7)10(18)11(12,13)14/h7H,2-6H2,1H3
InChIKeyZEXNADZGHOHCRS-UHFFFAOYSA-N
XLogP1.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.41
H-Bond Donors ≤ 50
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 butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 527838) is butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCC(=O)N1C(=O)C(F)(F)F.
What is the InChIKey of butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is ZEXNADZGHOHCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-2-3-6-19-9(17)7-4-5-8(16)15(7)10(18)11(12,13)14/h7H,2-6H2,1H3.
What are the key properties of butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 281.23 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-oxo-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 527838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).