ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate

C20H28N2O6 — CID 42898291

IUPACethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C20H28N2O6/c1-6-27-19(25)15-7-9-22(10-8-15)18(24)14(5)28-20(26)17-11(2)16(13(4)23)12(3)21-17/h14-15,21H,6-10H2,1-5H3
InChIKeyDDDMFQADSVVRNE-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.18
Rot. Bonds6

About ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate (PubChem CID 42898291) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
PubChem CID42898291
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Nameethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C20H28N2O6/c1-6-27-19(25)15-7-9-22(10-8-15)18(24)14(5)28-20(26)17-11(2)16(13(4)23)12(3)21-17/h14-15,21H,6-10H2,1-5H3
InChIKeyDDDMFQADSVVRNE-UHFFFAOYSA-N
XLogP2.18
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41099390
[(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41198091
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
methyl 1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylate
CID 17488997
ethyl 2,4-dimethyl-5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 46330357
ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 55406560
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450
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-methyl 2-O-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41037060
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-(2-ethylbutanoyl)piperidine-4-carboxylate
CID 4294885

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate (CID 42898291) is ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1.
What is the InChIKey of ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The InChIKey is DDDMFQADSVVRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-6-27-19(25)15-7-9-22(10-8-15)18(24)14(5)28-20(26)17-11(2)16(13(4)23)12(3)21-17/h14-15,21H,6-10H2,1-5H3.
What are the key properties of ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate has a molecular weight of 392.45 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42898291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).