ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

C14H19F3N2O4 — CID 166516985

IUPACethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCOC1
InChIInChI=1S/C14H19F3N2O4/c1-2-22-12(20)11-10(3-5-19-11)18-6-8-23-13(14(15,16)17)4-7-21-9-13/h3,5,18-19H,2,4,6-9H2,1H3
InChIKeyYACGNTGUVFUETH-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.34
Rot. Bonds7

About ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166516985) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166516985
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Nameethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCOC1
InChIInChI=1S/C14H19F3N2O4/c1-2-22-12(20)11-10(3-5-19-11)18-6-8-23-13(14(15,16)17)4-7-21-9-13/h3,5,18-19H,2,4,6-9H2,1H3
InChIKeyYACGNTGUVFUETH-UHFFFAOYSA-N
XLogP2.34
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
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-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate (CID 166516985) is ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCOC1.
What is the InChIKey of ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is YACGNTGUVFUETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-2-22-12(20)11-10(3-5-19-11)18-6-8-23-13(14(15,16)17)4-7-21-9-13/h3,5,18-19H,2,4,6-9H2,1H3.
What are the key properties of ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[3-(trifluoromethyl)oxolan-3-yl]oxyethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166516985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).