tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate

C23H27N3O7S — CID 23625992

IUPACtert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
SMILESCOC(=O)c1nc(C2CSCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H27N3O7S/c1-23(2,3)33-22(30)26-11-12-34-13-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3
InChIKeyMBFXZVGTVMQGJG-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate

tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate (PubChem CID 23625992) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
PubChem CID23625992
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
SMILESCOC(=O)c1nc(C2CSCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C23H27N3O7S/c1-23(2,3)33-22(30)26-11-12-34-13-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3
InChIKeyMBFXZVGTVMQGJG-UHFFFAOYSA-N
XLogP2.81
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 23626611
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,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate (CID 23625992) is tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate is COC(=O)c1nc(C2CSCCN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate?
The InChIKey is MBFXZVGTVMQGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-23(2,3)33-22(30)26-11-12-34-13-15(26)18-24-16(21(29)31-5)17(19(27)25(18)4)32-20(28)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3.
What are the key properties of tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate?
tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate is sourced from PubChem (CID 23625992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).