(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C17H25F3N2O4 — CID 90672123

IUPAC(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)OC2CCN(C)CC2)c(C)n(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.C2HF3O2/c1-10-11(2)17(5)12(3)14(10)15(18)19-13-6-8-16(4)9-7-13;3-2(4,5)1(6)7/h13H,6-9H2,1-5H3;(H,6,7)
InChIKeyBPRVHBUQJYQJBO-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.83
Rot. Bonds2

About (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 90672123) has the molecular formula C17H25F3N2O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID90672123
Molecular FormulaC17H25F3N2O4
Molecular Weight378.39 g/mol
Exact Mass378.18
IUPAC Name(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCc1c(C(=O)OC2CCN(C)CC2)c(C)n(C)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.C2HF3O2/c1-10-11(2)17(5)12(3)14(10)15(18)19-13-6-8-16(4)9-7-13;3-2(4,5)1(6)7/h13H,6-9H2,1-5H3;(H,6,7)
InChIKeyBPRVHBUQJYQJBO-UHFFFAOYSA-N
XLogP2.83
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
2,4,5-Trimethyl-1H-pyrrole-3-carboxylic acid 1-methyl-piperidin-4-yl ester
CID 327309
ethyl 2,5-dimethyl-1-[3-(4-morpholinyl)propyl]-1H-pyrrole-3-carboxylate
CID 758243
Ethyl 5-dimorpholin-4-ylphosphinothioyl-1,2,4-trimethylpyrrole-3-carboxylate
CID 2368801
Ethyl 1,2,5-trimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate
CID 20927279
AS-9705
CID 2779822
Tetraethyl 1,1'-ethylenebis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate)
CID 3449169
ethyl 1,2,5-trimethyl-4-[(3-methylpiperidin-1-yl)sulfonyl]-1H-pyrrole-3-carboxylate
CID 20927278
Ethyl 1,2,5-trimethyl-4-(2-methylpiperidin-1-yl)sulfonylpyrrole-3-carboxylate
CID 20927277
[1-(2-phenylethyl)piperidin-4-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90672122
(1-Methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate
CID 90672124
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4,5-trimethyl-1H-pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 118718246

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 90672123) is (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is Cc1c(C(=O)OC2CCN(C)CC2)c(C)n(C)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BPRVHBUQJYQJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.C2HF3O2/c1-10-11(2)17(5)12(3)14(10)15(18)19-13-6-8-16(4)9-7-13;3-2(4,5)1(6)7/h13H,6-9H2,1-5H3;(H,6,7).
What are the key properties of (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
(1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 378.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 1,2,4,5-tetramethylpyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90672123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).