2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C19H28N2O5 — CID 25362864

IUPAC2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)c1C
InChIInChI=1S/C19H28N2O5/c1-6-25-19(24)16-12(3)15(13(4)20-16)18(23)26-14(5)17(22)21-9-7-8-11(2)10-21/h11,14,20H,6-10H2,1-5H3/t11-,14+/m1/s1
InChIKeyIRONFEUJMCAHBK-RISCZKNCSA-N
MW364.44 g/mol
LogP2.61
Rot. Bonds5

About 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 25362864) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID25362864
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)c1C
InChIInChI=1S/C19H28N2O5/c1-6-25-19(24)16-12(3)15(13(4)20-16)18(23)26-14(5)17(22)21-9-7-8-11(2)10-21/h11,14,20H,6-10H2,1-5H3/t11-,14+/m1/s1
InChIKeyIRONFEUJMCAHBK-RISCZKNCSA-N
XLogP2.61
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-ethyl 4-O-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9453556
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42898291
2-O-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278418
4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3347334
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41198091
4-O-methyl 2-O-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41037060
ethyl 2,4-dimethyl-5-[(3S)-3-(trifluoromethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41440497

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 25362864) is 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)O[C@@H](C)C(=O)N2CCC[C@@H](C)C2)c1C.
What is the InChIKey of 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is IRONFEUJMCAHBK-RISCZKNCSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-6-25-19(24)16-12(3)15(13(4)20-16)18(23)26-14(5)17(22)21-9-7-8-11(2)10-21/h11,14,20H,6-10H2,1-5H3/t11-,14+/m1/s1.
What are the key properties of 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 25362864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).