methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C12H12Cl3NO4 — CID 114606158

IUPACmethyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CCOC1
InChIInChI=1S/C12H12Cl3NO4/c1-19-11(18)9-4-7(10(17)12(13,14)15)5-16(9)8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3
InChIKeyLZSYACPTOADRLI-UHFFFAOYSA-N
MW340.59 g/mol
LogP2.79
Rot. Bonds3

About methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114606158) has the molecular formula C12H12Cl3NO4 and a molecular weight of 340.59 g/mol. Its IUPAC name is methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114606158
Molecular FormulaC12H12Cl3NO4
Molecular Weight340.59 g/mol
Exact Mass338.98
IUPAC Namemethyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CCOC1
InChIInChI=1S/C12H12Cl3NO4/c1-19-11(18)9-4-7(10(17)12(13,14)15)5-16(9)8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3
InChIKeyLZSYACPTOADRLI-UHFFFAOYSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.59
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114606158) is methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CCOC1.
What is the InChIKey of methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is LZSYACPTOADRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4/c1-19-11(18)9-4-7(10(17)12(13,14)15)5-16(9)8-2-3-20-6-8/h4-5,8H,2-3,6H2,1H3.
What are the key properties of methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 340.59 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114606158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).