2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

C21H25NO6 — CID 54733301

IUPAC2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO6/c1-2-27-20(25)16-17(21(26)28-13-14-9-5-3-6-10-14)22(19(24)18(16)23)15-11-7-4-8-12-15/h3,5-6,9-10,15,17,23H,2,4,7-8,11-13H2,1H3
InChIKeyYXTIJTWAVTXBSB-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.65
Rot. Bonds6

About 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate

2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (PubChem CID 54733301) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
PubChem CID54733301
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO6/c1-2-27-20(25)16-17(21(26)28-13-14-9-5-3-6-10-14)22(19(24)18(16)23)15-11-7-4-8-12-15/h3,5-6,9-10,15,17,23H,2,4,7-8,11-13H2,1H3
InChIKeyYXTIJTWAVTXBSB-UHFFFAOYSA-N
XLogP2.65
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-2,3-dicarboxylate
CID 101257938
diethyl 1-cyclohexyl-5-oxo-4-(trimethylsilylamino)-2H-pyrrole-2,3-dicarboxylate
CID 91742541
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
benzyl 5-benzoyl-1-cyclohexyl-4-methyl-2-phenyl-2,3-dihydropyrrole-3-carboxylate
CID 101492962
ethyl 3,6-dioxo-5-phenylmethoxy-2,9-diazatetracyclo[10.5.2.02,11.04,9]nonadeca-4,7-diene-7-carboxylate
CID 138501545
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
1-cyclohexyl-4-hydroxy-2-(5-methylfuran-2-yl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108660258
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
diethyl (2S,3R,4E)-1-cyclohexyl-5-oxo-4-(phenylhydrazinylidene)pyrrolidine-2,3-dicarboxylate
CID 7832466
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate (CID 54733301) is 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is CCOC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
The InChIKey is YXTIJTWAVTXBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-2-27-20(25)16-17(21(26)28-13-14-9-5-3-6-10-14)22(19(24)18(16)23)15-11-7-4-8-12-15/h3,5-6,9-10,15,17,23H,2,4,7-8,11-13H2,1H3.
What are the key properties of 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate?
2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate has a molecular weight of 387.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-ethyl 1-cyclohexyl-4-hydroxy-5-oxo-2H-pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 54733301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).