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

C14H18Cl3NO3 — CID 114604938

IUPACmethyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCCC(CC)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C14H18Cl3NO3/c1-4-6-10(5-2)18-8-9(12(19)14(15,16)17)7-11(18)13(20)21-3/h7-8,10H,4-6H2,1-3H3
InChIKeyFQKCYDZKQPKGIE-UHFFFAOYSA-N
MW354.66 g/mol
LogP4.58
Rot. Bonds6

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

methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114604938) has the molecular formula C14H18Cl3NO3 and a molecular weight of 354.66 g/mol. Its IUPAC name is methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114604938
Molecular FormulaC14H18Cl3NO3
Molecular Weight354.66 g/mol
Exact Mass353.04
IUPAC Namemethyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCCC(CC)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C14H18Cl3NO3/c1-4-6-10(5-2)18-8-9(12(19)14(15,16)17)7-11(18)13(20)21-3/h7-8,10H,4-6H2,1-3H3
InChIKeyFQKCYDZKQPKGIE-UHFFFAOYSA-N
XLogP4.58
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.66
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-hexan-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

Related Compounds

methyl 1-butan-2-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603030
methyl 1-(3-methylsulfanylbutyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114606832
methyl 1-(3-methoxy-3-oxopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604233
methyl 1-(3-methoxypropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114603696
methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605107
methyl 1-(2,2-dimethylcyclopropyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114604889
methyl 1-(thiolan-3-ylmethyl)-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 107297818
methyl 1-pyridin-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
CID 114605295
2,2,2-trichloro-1-[1-[(2S)-1-diazenylpentan-2-yl]-4-iodopyrrol-2-yl]ethanone
CID 89494042
methyl 2-hexan-3-ylindazole-5-carboxylate
CID 175951890
methyl 2-heptan-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 175951880
4-chloro-1-(1-methoxybutan-2-yl)pyrrole-2-carboxylic acid
CID 114605632

Frequently Asked Questions

What is the IUPAC name of methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114604938) is methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is CCCC(CC)n1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is FQKCYDZKQPKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl3NO3/c1-4-6-10(5-2)18-8-9(12(19)14(15,16)17)7-11(18)13(20)21-3/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 354.66 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hexan-3-yl-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114604938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).