methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate

C23H27N3O7 — CID 23626611

IUPACmethyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H27N3O7/c1-23(2,3)33-22(30)26-13-9-12-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyBXVIXZDLJHHDGA-HNNXBMFYSA-N
MW457.48 g/mol
LogP2.86
Rot. Bonds4

About methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate

methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate (PubChem CID 23626611) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
PubChem CID23626611
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Namemethyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H27N3O7/c1-23(2,3)33-22(30)26-13-9-12-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1
InChIKeyBXVIXZDLJHHDGA-HNNXBMFYSA-N
XLogP2.86
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
CID 23625992
methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 23626612
methyl 3-benzoyloxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 58900456
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S,4S)-4-methyl-2-[1-methyl-6-[4-[3-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzimidazol-5-yl]phenyl]benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 163836513

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The IUPAC name of methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate (CID 23626611) is methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1.
What is the InChIKey of methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The InChIKey is BXVIXZDLJHHDGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-23(2,3)33-22(30)26-13-9-12-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-10-7-6-8-11-14/h6-8,10-11,15H,9,12-13H2,1-5H3/t15-/m0/s1.
What are the key properties of methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate has a molecular weight of 457.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 23626611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).