ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate

C13H23F3N2O3 — CID 597946

IUPACethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate
SMILESCCCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-4-7-9-17-12(13(14,15)16,11(20)21-6-3)18-10(19)8-5-2/h17H,4-9H2,1-3H3,(H,18,19)
InChIKeyAVRPDLXGZMLGFL-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.11
Rot. Bonds9

About ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate

ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate (PubChem CID 597946) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate
PubChem CID597946
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Nameethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate
SMILESCCCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C13H23F3N2O3/c1-4-7-9-17-12(13(14,15)16,11(20)21-6-3)18-10(19)8-5-2/h17H,4-9H2,1-3H3,(H,18,19)
InChIKeyAVRPDLXGZMLGFL-UHFFFAOYSA-N
XLogP2.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate (CID 597946) is ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate is CCCCNC(NC(=O)CCC)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate?
The InChIKey is AVRPDLXGZMLGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O3/c1-4-7-9-17-12(13(14,15)16,11(20)21-6-3)18-10(19)8-5-2/h17H,4-9H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate?
ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate has a molecular weight of 312.33 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butanoylamino)-2-(butylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 597946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).