methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C13H14Cl3NO3 — CID 114604889

IUPACmethyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CC1(C)C
InChIInChI=1S/C13H14Cl3NO3/c1-12(2)5-9(12)17-6-7(10(18)13(14,15)16)4-8(17)11(19)20-3/h4,6,9H,5H2,1-3H3
InChIKeyHCNOXTRANNAVOD-UHFFFAOYSA-N
MW338.62 g/mol
LogP3.80
Rot. Bonds3

About methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114604889) has the molecular formula C13H14Cl3NO3 and a molecular weight of 338.62 g/mol. Its IUPAC name is methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114604889
Molecular FormulaC13H14Cl3NO3
Molecular Weight338.62 g/mol
Exact Mass337.00
IUPAC Namemethyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CC1(C)C
InChIInChI=1S/C13H14Cl3NO3/c1-12(2)5-9(12)17-6-7(10(18)13(14,15)16)4-8(17)11(19)20-3/h4,6,9H,5H2,1-3H3
InChIKeyHCNOXTRANNAVOD-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(oxolan-3-yl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114606158
methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604233
methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603030
methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603696
methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 107297818
methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604938
methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605107
methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605295
methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114606832
2-cyclopropyl-1-[1-methyl-5-(2,2,2-trichloroacetyl)pyrrol-3-yl]propan-1-one
CID 83153983
methyl 1-cyclopentyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612610
methyl 1-cyclobutyl-4-sulfamoylpyrrole-2-carboxylate
CID 114612607

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114604889) is methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)cn1C1CC1(C)C.
What is the InChIKey of methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is HCNOXTRANNAVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3NO3/c1-12(2)5-9(12)17-6-7(10(18)13(14,15)16)4-8(17)11(19)20-3/h4,6,9H,5H2,1-3H3.
What are the key properties of methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 338.62 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114604889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).