2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H28N2O7 — CID 8572679

IUPAC2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC[C@H]2C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O7/c1-5-27-18(24)14-9-7-8-10-22(14)15(23)11-29-20(26)17-12(3)16(13(4)21-17)19(25)28-6-2/h14,21H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyXHIRTKGIJILFET-AWEZNQCLSA-N
MW408.45 g/mol
LogP1.91
Rot. Bonds7

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

2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 8572679) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID8572679
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC[C@H]2C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O7/c1-5-27-18(24)14-9-7-8-10-22(14)15(23)11-29-20(26)17-12(3)16(13(4)21-17)19(25)28-6-2/h14,21H,5-11H2,1-4H3/t14-/m0/s1
InChIKeyXHIRTKGIJILFET-AWEZNQCLSA-N
XLogP1.91
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-(2-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55401252
4-O-ethyl 2-O-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 18074126
4-O-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8576129
ethyl 5-(2-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 112758848
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8579335
2-O-ethyl 4-O-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198456
ethyl 1-[2-(3-methylazetidin-3-yl)oxyacetyl]piperidine-2-carboxylate
CID 102655936
ethyl 4-[2-(cyclobutanecarbonyloxy)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16595795
ethyl 1-(2-cyclopentylacetyl)pyrrolidine-2-carboxylate
CID 55005769
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7560726
ethyl (2R)-1-[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]piperidine-2-carboxylate
CID 9199244
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 8572679) is 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCCC[C@H]2C(=O)OCC)c1C.
What is the InChIKey of 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is XHIRTKGIJILFET-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-5-27-18(24)14-9-7-8-10-22(14)15(23)11-29-20(26)17-12(3)16(13(4)21-17)19(25)28-6-2/h14,21H,5-11H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 408.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2S)-2-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 8572679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).