ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

C17H29N3O3+2 — CID 8896330

IUPACethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C17H27N3O3/c1-6-23-17(22)14-11(2)15(18-12(14)3)16(21)13(4)20-9-7-19(5)8-10-20/h13,18H,6-10H2,1-5H3/p+2/t13-/m1/s1
InChIKeyFFQMSCJXKWNWGA-CYBMUJFWSA-P
MW323.44 g/mol
LogP-1.21
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 8896330) has the molecular formula C17H29N3O3+2 and a molecular weight of 323.44 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID8896330
Molecular FormulaC17H29N3O3+2
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nameethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](C)CC2)c1C
InChIInChI=1S/C17H27N3O3/c1-6-23-17(22)14-11(2)15(18-12(14)3)16(21)13(4)20-9-7-19(5)8-10-20/h13,18H,6-10H2,1-5H3/p+2/t13-/m1/s1
InChIKeyFFQMSCJXKWNWGA-CYBMUJFWSA-P
XLogP-1.21
TPSA68.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8516513
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712
ethyl 5-[(2S)-2-cyclopentylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7398228
4-O-[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851721
ethyl 5-[(2S)-2-(2-ethoxyacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8709508
ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2560894
methyl 2,4-dimethyl-5-[(2S)-2-[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 9259609
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (CID 8896330) is ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)[NH+]2CC[NH+](C)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FFQMSCJXKWNWGA-CYBMUJFWSA-P. The full InChI is InChI=1S/C17H27N3O3/c1-6-23-17(22)14-11(2)15(18-12(14)3)16(21)13(4)20-9-7-19(5)8-10-20/h13,18H,6-10H2,1-5H3/p+2/t13-/m1/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of -1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8896330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).