methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate

C25H21F2N3O7 — CID 135796733

IUPACmethyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)[nH]c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H21F2N3O7/c1-35-23(33)18-19(37-22(32)16-10-6-3-7-11-16)21(31)29-20(28-18)17-12-25(26,27)14-30(17)24(34)36-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,28,29,31)/t17-/m0/s1
InChIKeyDKJRMINEHUQMAS-KRWDZBQOSA-N
MW513.45 g/mol
LogP3.49
Rot. Bonds6

About methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate

methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135796733) has the molecular formula C25H21F2N3O7 and a molecular weight of 513.45 g/mol. Its IUPAC name is methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135796733
Molecular FormulaC25H21F2N3O7
Molecular Weight513.45 g/mol
Exact Mass513.13
IUPAC Namemethyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)[nH]c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C25H21F2N3O7/c1-35-23(33)18-19(37-22(32)16-10-6-3-7-11-16)21(31)29-20(28-18)17-12-25(26,27)14-30(17)24(34)36-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,28,29,31)/t17-/m0/s1
InChIKeyDKJRMINEHUQMAS-KRWDZBQOSA-N
XLogP3.49
TPSA127.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 5-hydroxy-2-[(2S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 135796723
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
1-O-benzyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
CID 160892271
tert-butyl 2-(3H-benzo[e]benzimidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 123833016
benzyl (6S)-6-(4-methoxycarbonylphenyl)-2-(trideuteriomethylsulfanyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178035558
4,4-difluoro-2-[5-[4-[6-[2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129094825

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate (CID 135796733) is methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate is COC(=O)c1nc([C@@H]2CC(F)(F)CN2C(=O)OCc2ccccc2)[nH]c(=O)c1OC(=O)c1ccccc1.
What is the InChIKey of methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is DKJRMINEHUQMAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F2N3O7/c1-35-23(33)18-19(37-22(32)16-10-6-3-7-11-16)21(31)29-20(28-18)17-12-25(26,27)14-30(17)24(34)36-13-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,28,29,31)/t17-/m0/s1.
What are the key properties of methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate?
methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 513.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135796733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).