ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H25N3O6 — CID 9115444

IUPACethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1C
InChIInChI=1S/C21H25N3O6/c1-4-29-20(27)18-13(3)22-21(28)23-16(18)11-30-19(26)14-9-17(25)24(10-14)15-7-5-12(2)6-8-15/h5-8,13-14H,4,9-11H2,1-3H3,(H2,22,23,28)/t13-,14-/m1/s1
InChIKeyQNSDGLBZOFQHCJ-ZIAGYGMSSA-N
MW415.45 g/mol
LogP1.41
Rot. Bonds6

About ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9115444) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9115444
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Nameethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1C
InChIInChI=1S/C21H25N3O6/c1-4-29-20(27)18-13(3)22-21(28)23-16(18)11-30-19(26)14-9-17(25)24(10-14)15-7-5-12(2)6-8-15/h5-8,13-14H,4,9-11H2,1-3H3,(H2,22,23,28)/t13-,14-/m1/s1
InChIKeyQNSDGLBZOFQHCJ-ZIAGYGMSSA-N
XLogP1.41
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-4-methyl-6-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9115446
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837784
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368
ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55372365
ethyl 4-[2-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]piperazine-1-carboxylate
CID 42970092
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9115444) is ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QNSDGLBZOFQHCJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-4-29-20(27)18-13(3)22-21(28)23-16(18)11-30-19(26)14-9-17(25)24(10-14)15-7-5-12(2)6-8-15/h5-8,13-14H,4,9-11H2,1-3H3,(H2,22,23,28)/t13-,14-/m1/s1.
What are the key properties of ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-methyl-6-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9115444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).