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

C14H19F3N2O3 — CID 166517032

IUPACethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCC1
InChIInChI=1S/C14H19F3N2O3/c1-2-21-12(20)11-10(4-7-19-11)18-8-9-22-13(5-3-6-13)14(15,16)17/h4,7,18-19H,2-3,5-6,8-9H2,1H3
InChIKeyPDOUGGDWVILPPU-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.10
Rot. Bonds7

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

ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate (PubChem CID 166517032) has the molecular formula C14H19F3N2O3 and a molecular weight of 320.31 g/mol. Its IUPAC name is ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate
PubChem CID166517032
Molecular FormulaC14H19F3N2O3
Molecular Weight320.31 g/mol
Exact Mass320.13
IUPAC Nameethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCC1
InChIInChI=1S/C14H19F3N2O3/c1-2-21-12(20)11-10(4-7-19-11)18-8-9-22-13(5-3-6-13)14(15,16)17/h4,7,18-19H,2-3,5-6,8-9H2,1H3
InChIKeyPDOUGGDWVILPPU-UHFFFAOYSA-N
XLogP3.10
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
ethyl 3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,2,2-trifluoroethoxy)propyl]amino]-1H-pyrrole-2-carboxylate
CID 166516973
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-1H-pyrrole-2-carboxylate
CID 67052946
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898732
ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 170959676
ethyl 3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)ethyl]amino]-1H-pyrrole-2-carboxylate
CID 67068499
ethyl 3-nitroso-1H-pyrrole-2-carboxylate
CID 148773975

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate (CID 166517032) is ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCCOC1(C(F)(F)F)CCC1.
What is the InChIKey of ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is PDOUGGDWVILPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O3/c1-2-21-12(20)11-10(4-7-19-11)18-8-9-22-13(5-3-6-13)14(15,16)17/h4,7,18-19H,2-3,5-6,8-9H2,1H3.
What are the key properties of ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 320.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[1-(trifluoromethyl)cyclobutyl]oxyethylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).