methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

C13H17Cl3N2O3 — CID 114605107

IUPACmethyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCN(C)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C13H17Cl3N2O3/c1-4-17(2)5-6-18-8-9(11(19)13(14,15)16)7-10(18)12(20)21-3/h7-8H,4-6H2,1-3H3
InChIKeyBJUQGJBRESITQZ-UHFFFAOYSA-N
MW355.65 g/mol
LogP2.78
Rot. Bonds6

About methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate

methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (PubChem CID 114605107) has the molecular formula C13H17Cl3N2O3 and a molecular weight of 355.65 g/mol. Its IUPAC name is methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
PubChem CID114605107
Molecular FormulaC13H17Cl3N2O3
Molecular Weight355.65 g/mol
Exact Mass354.03
IUPAC Namemethyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate
SMILESCCN(C)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC
InChIInChI=1S/C13H17Cl3N2O3/c1-4-17(2)5-6-18-8-9(11(19)13(14,15)16)7-10(18)12(20)21-3/h7-8H,4-6H2,1-3H3
InChIKeyBJUQGJBRESITQZ-UHFFFAOYSA-N
XLogP2.78
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate (CID 114605107) is methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is CCN(C)CCn1cc(C(=O)C(Cl)(Cl)Cl)cc1C(=O)OC.
What is the InChIKey of methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
The InChIKey is BJUQGJBRESITQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3N2O3/c1-4-17(2)5-6-18-8-9(11(19)13(14,15)16)7-10(18)12(20)21-3/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate?
methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate has a molecular weight of 355.65 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[ethyl(methyl)amino]ethyl]-4-(2,2,2-trichloroacetyl)pyrrole-2-carboxylate is sourced from PubChem (CID 114605107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).