methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate

C13H23F3N4O2 — CID 111915377

IUPACmethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N4O2/c1-3-17-12(18-6-4-11(21)22-2)19-10-5-7-20(8-10)9-13(14,15)16/h10H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyJHCWLMWKVGDJLZ-UHFFFAOYSA-N
MW324.35 g/mol
LogP0.74
Rot. Bonds6

About methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate

methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate (PubChem CID 111915377) has the molecular formula C13H23F3N4O2 and a molecular weight of 324.35 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate
PubChem CID111915377
Molecular FormulaC13H23F3N4O2
Molecular Weight324.35 g/mol
Exact Mass324.18
IUPAC Namemethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate
SMILESCCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N4O2/c1-3-17-12(18-6-4-11(21)22-2)19-10-5-7-20(8-10)9-13(14,15)16/h10H,3-9H2,1-2H3,(H2,17,18,19)
InChIKeyJHCWLMWKVGDJLZ-UHFFFAOYSA-N
XLogP0.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate 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 methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate?
The IUPAC name of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate (CID 111915377) is methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate.
What is the SMILES notation for methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate?
The canonical SMILES for methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate is CCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate?
The InChIKey is JHCWLMWKVGDJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2/c1-3-17-12(18-6-4-11(21)22-2)19-10-5-7-20(8-10)9-13(14,15)16/h10H,3-9H2,1-2H3,(H2,17,18,19).
What are the key properties of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate?
methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate has a molecular weight of 324.35 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate is sourced from PubChem (CID 111915377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).