diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate

C19H25NO6 — CID 132510841

IUPACdiethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1C(C)N(C(C)=O)C(O)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)15-12(3)20(13(4)21)19(24,18(23)26-6-2)16(15)14-10-8-7-9-11-14/h7-12,15-16,24H,5-6H2,1-4H3
InChIKeyXIAFFJMYGFMZEA-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.45
Rot. Bonds5

About diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate

diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate (PubChem CID 132510841) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
PubChem CID132510841
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Namediethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate
SMILESCCOC(=O)C1C(C)N(C(C)=O)C(O)(C(=O)OCC)C1c1ccccc1
InChIInChI=1S/C19H25NO6/c1-5-25-17(22)15-12(3)20(13(4)21)19(24,18(23)26-6-2)16(15)14-10-8-7-9-11-14/h7-12,15-16,24H,5-6H2,1-4H3
InChIKeyXIAFFJMYGFMZEA-UHFFFAOYSA-N
XLogP1.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
diethyl 1-acetyl-5-hydroxy-3-phenylpyrrolidine-2,2-dicarboxylate
CID 658963
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
trans-diethyl (2S,3S)-1-methylsulfanyl-3-phenylcyclopropane-1,2-dicarboxylate
CID 23262710
ethyl 1-ethenyl-2-methyl-3-phenylcyclopropane-1-carboxylate
CID 170387940
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
trans-ethyl (1R,3S)-2,2-dicyano-3-phenylcyclopropane-1-carboxylate
CID 102070916

Frequently Asked Questions

What is the IUPAC name of diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate (CID 132510841) is diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate is CCOC(=O)C1C(C)N(C(C)=O)C(O)(C(=O)OCC)C1c1ccccc1.
What is the InChIKey of diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate?
The InChIKey is XIAFFJMYGFMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6/c1-5-25-17(22)15-12(3)20(13(4)21)19(24,18(23)26-6-2)16(15)14-10-8-7-9-11-14/h7-12,15-16,24H,5-6H2,1-4H3.
What are the key properties of diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate?
diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-acetyl-2-hydroxy-5-methyl-3-phenylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 132510841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).