ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

C13H20F3N3O3 — CID 166516990

IUPACethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CNC)C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-3-21-12(20)11-9(4-5-19-11)18-6-7-22-10(8-17-2)13(14,15)16/h4-5,10,17-19H,3,6-8H2,1-2H3
InChIKeyUKAMABYKRHCAKD-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.77
Rot. Bonds9

About ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166516990) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166516990
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Nameethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC(CNC)C(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-3-21-12(20)11-9(4-5-19-11)18-6-7-22-10(8-17-2)13(14,15)16/h4-5,10,17-19H,3,6-8H2,1-2H3
InChIKeyUKAMABYKRHCAKD-UHFFFAOYSA-N
XLogP1.77
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (CID 166516990) is ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOC(CNC)C(F)(F)F.
What is the InChIKey of ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is UKAMABYKRHCAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-3-21-12(20)11-9(4-5-19-11)18-6-7-22-10(8-17-2)13(14,15)16/h4-5,10,17-19H,3,6-8H2,1-2H3.
What are the key properties of ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 323.32 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1,1,1-trifluoro-3-(methylamino)propan-2-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).