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

C16H24N3O4+ — CID 8516513

IUPACethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCNC(=O)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-5-23-16(22)13-9(2)14(18-10(13)3)15(21)11(4)19-7-6-17-12(20)8-19/h11,18H,5-8H2,1-4H3,(H,17,20)/p+1/t11-/m0/s1
InChIKeyZDQMSDMUKJRTDF-NSHDSACASA-O
MW322.39 g/mol
LogP-0.61
Rot. Bonds5

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

ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 8516513) has the molecular formula C16H24N3O4+ and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
PubChem CID8516513
Molecular FormulaC16H24N3O4+
Molecular Weight322.39 g/mol
Exact Mass322.18
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCNC(=O)C2)c1C
InChIInChI=1S/C16H23N3O4/c1-5-23-16(22)13-9(2)14(18-10(13)3)15(21)11(4)19-7-6-17-12(20)8-19/h11,18H,5-8H2,1-4H3,(H,17,20)/p+1/t11-/m0/s1
InChIKeyZDQMSDMUKJRTDF-NSHDSACASA-O
XLogP-0.61
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-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
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylpiperidin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 2580115
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-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948
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
[(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-cyclohexylsulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2560894
ethyl 5-[2-(azepan-1-ium-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 6988712

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate (CID 8516513) is ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)[NH+]2CCNC(=O)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ZDQMSDMUKJRTDF-NSHDSACASA-O. The full InChI is InChI=1S/C16H23N3O4/c1-5-23-16(22)13-9(2)14(18-10(13)3)15(21)11(4)19-7-6-17-12(20)8-19/h11,18H,5-8H2,1-4H3,(H,17,20)/p+1/t11-/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-(3-oxopiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8516513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).