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

C20H24FN3O7S — CID 45100170

IUPACethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)NC1C
InChIInChI=1S/C20H24FN3O7S/c1-3-30-19(26)17-12(2)22-20(27)23-15(17)11-31-18(25)16-5-4-10-24(16)32(28,29)14-8-6-13(21)7-9-14/h6-9,12,16H,3-5,10-11H2,1-2H3,(H2,22,23,27)
InChIKeyHUPWCESTKZUJIX-UHFFFAOYSA-N
MW469.49 g/mol
LogP1.04
Rot. Bonds7

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

ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 45100170) has the molecular formula C20H24FN3O7S and a molecular weight of 469.49 g/mol. Its IUPAC name is ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID45100170
Molecular FormulaC20H24FN3O7S
Molecular Weight469.49 g/mol
Exact Mass469.13
IUPAC Nameethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)NC1C
InChIInChI=1S/C20H24FN3O7S/c1-3-30-19(26)17-12(2)22-20(27)23-15(17)11-31-18(25)16-5-4-10-24(16)32(28,29)14-8-6-13(21)7-9-14/h6-9,12,16H,3-5,10-11H2,1-2H3,(H2,22,23,27)
InChIKeyHUPWCESTKZUJIX-UHFFFAOYSA-N
XLogP1.04
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-6-[[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98290953
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl (4S)-6-[(2,4-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7764040
ethyl (4R)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075
pyridin-2-ylmethyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 95899739
1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 2947537
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11935099
ethyl (4R)-6-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7842265
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 63322451
ethyl 6-(adamantane-2-carbonyloxymethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55372365
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 45100170) is ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HUPWCESTKZUJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O7S/c1-3-30-19(26)17-12(2)22-20(27)23-15(17)11-31-18(25)16-5-4-10-24(16)32(28,29)14-8-6-13(21)7-9-14/h6-9,12,16H,3-5,10-11H2,1-2H3,(H2,22,23,27).
What are the key properties of ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 469.49 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[1-(4-fluorophenyl)sulfonylpyrrolidine-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 45100170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).