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

C13H24F3IN4O2 — CID 111915376

IUPACmethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H23F3N4O2.HI/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);1H
InChIKeyQNMUJKJZTOTTBZ-UHFFFAOYSA-N
MW452.26 g/mol
LogP1.36
Rot. Bonds6

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

methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide (PubChem CID 111915376) has the molecular formula C13H24F3IN4O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide
PubChem CID111915376
Molecular FormulaC13H24F3IN4O2
Molecular Weight452.26 g/mol
Exact Mass452.09
IUPAC Namemethyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H23F3N4O2.HI/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);1H
InChIKeyQNMUJKJZTOTTBZ-UHFFFAOYSA-N
XLogP1.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 51.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide (CID 111915376) is methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide?
The InChIKey is QNMUJKJZTOTTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O2.HI/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);1H.
What are the key properties of methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide?
methyl 3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanoate;hydroiodide has a molecular weight of 452.26 g/mol, XLogP of 1.36, 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;hydroiodide is sourced from PubChem (CID 111915376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).