ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate

C14H15NO4 — CID 6997580

IUPACethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)10-11(9-7-5-4-6-8-9)15(2)13(17)12(10)16/h4-8,10-11H,3H2,1-2H3/t10-,11-/m1/s1
InChIKeyKJDJDOWKPSGGBD-GHMZBOCLSA-N
MW261.28 g/mol
LogP0.95
Rot. Bonds3

About ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate

ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate (PubChem CID 6997580) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
PubChem CID6997580
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C(=O)N(C)[C@@H]1c1ccccc1
InChIInChI=1S/C14H15NO4/c1-3-19-14(18)10-11(9-7-5-4-6-8-9)15(2)13(17)12(10)16/h4-8,10-11H,3H2,1-2H3/t10-,11-/m1/s1
InChIKeyKJDJDOWKPSGGBD-GHMZBOCLSA-N
XLogP0.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl (2R,3R)-2-(4-nitrophenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7381056
ethyl 2-methyl-1,4-dioxo-3H-isoquinoline-3-carboxylate
CID 16640024
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480
diethyl (2R,3S,5R,6S)-4-oxo-2,6-diphenylpiperidine-3,5-dicarboxylate
CID 100887053
trans-diethyl (1S,3S)-4,6-dioxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 723569
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517
ethyl (2R,3R)-2-(4-bromophenyl)-1-(4-methylphenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7562218
ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate (CID 6997580) is ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)C(=O)N(C)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate?
The InChIKey is KJDJDOWKPSGGBD-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-19-14(18)10-11(9-7-5-4-6-8-9)15(2)13(17)12(10)16/h4-8,10-11H,3H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate?
ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-methyl-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 6997580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).