butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate

C15H23F3N2O4 — CID 597246

IUPACbutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c1-3-5-9-24-13(22)10(4-2)19-12(21)11-7-6-8-20(11)14(23)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,21)
InChIKeyDJNQXGWPLOEKHZ-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.78
Rot. Bonds7

About butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate

butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 597246) has the molecular formula C15H23F3N2O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namebutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID597246
Molecular FormulaC15H23F3N2O4
Molecular Weight352.35 g/mol
Exact Mass352.16
IUPAC Namebutyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate
SMILESCCCCOC(=O)C(CC)NC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C15H23F3N2O4/c1-3-5-9-24-13(22)10(4-2)19-12(21)11-7-6-8-20(11)14(23)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,21)
InChIKeyDJNQXGWPLOEKHZ-UHFFFAOYSA-N
XLogP1.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.78
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 butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate (CID 597246) is butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate is CCCCOC(=O)C(CC)NC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is DJNQXGWPLOEKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O4/c1-3-5-9-24-13(22)10(4-2)19-12(21)11-7-6-8-20(11)14(23)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,21).
What are the key properties of butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate?
butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 352.35 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 597246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).