ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

C18H29N2O3+ — CID 2580115

IUPACethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)15-12(3)16(19-13(15)4)17(21)14(5)20-9-7-11(2)8-10-20/h11,14,19H,6-10H2,1-5H3/p+1/t14-/m0/s1
InChIKeyOPJNHWYWVQKGES-AWEZNQCLSA-O
MW321.44 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 2580115) has the molecular formula C18H29N2O3+ and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID2580115
Molecular FormulaC18H29N2O3+
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCC(C)CC2)c1C
InChIInChI=1S/C18H28N2O3/c1-6-23-18(22)15-12(3)16(19-13(15)4)17(21)14(5)20-9-7-11(2)8-10-20/h11,14,19H,6-10H2,1-5H3/p+1/t14-/m0/s1
InChIKeyOPJNHWYWVQKGES-AWEZNQCLSA-O
XLogP1.69
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8896330
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-methylpiperidin-1-ium-1-yl)propan-1-one
CID 8558449
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8516513
methyl 1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate
CID 8754778
ethyl 5-[(2S)-2-cyclopentylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7398228
ethyl 5-[(2R)-2-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2560894
[(2S)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1S,2S)-2-methylcyclohexyl]azanium
CID 11924401
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[(2S)-2-cyano-3-cyclopropyl-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 98431729

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (CID 2580115) is ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCC(C)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is OPJNHWYWVQKGES-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H28N2O3/c1-6-23-18(22)15-12(3)16(19-13(15)4)17(21)14(5)20-9-7-11(2)8-10-20/h11,14,19H,6-10H2,1-5H3/p+1/t14-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2580115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).