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

C24H29N3O7 — CID 23626612

IUPACmethyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H29N3O7/c1-14-12-16(27(13-14)23(31)34-24(2,3)4)19-25-17(22(30)32-6)18(20(28)26(19)5)33-21(29)15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m0/s1
InChIKeyNOXBWDIBNJAISI-HOCLYGCPSA-N
MW471.51 g/mol
LogP3.10
Rot. Bonds4

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

methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate (PubChem CID 23626612) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
PubChem CID23626612
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Namemethyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
SMILESCOC(=O)c1nc([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H29N3O7/c1-14-12-16(27(13-14)23(31)34-24(2,3)4)19-25-17(22(30)32-6)18(20(28)26(19)5)33-21(29)15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m0/s1
InChIKeyNOXBWDIBNJAISI-HOCLYGCPSA-N
XLogP3.10
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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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
tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
CID 23625992
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
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 (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
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
methyl 5-benzoyloxy-2-[(2S)-4,4-difluoro-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 135796733
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-methoxycarbonylphenyl)pyrrolidine-1,2-dicarboxylate
CID 138971510
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758

Frequently Asked Questions

What is the IUPAC name of methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The IUPAC name of 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) is methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-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,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate is COC(=O)c1nc([C@@H]2C[C@H](C)CN2C(=O)OC(C)(C)C)n(C)c(=O)c1OC(=O)c1ccccc1.
What is the InChIKey of methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
The InChIKey is NOXBWDIBNJAISI-HOCLYGCPSA-N. The full InChI is InChI=1S/C24H29N3O7/c1-14-12-16(27(13-14)23(31)34-24(2,3)4)19-25-17(22(30)32-6)18(20(28)26(19)5)33-21(29)15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3/t14-,16-/m0/s1.
What are the key properties of methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate?
methyl 5-benzoyloxy-1-methyl-2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 3.10, 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,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 23626612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).