[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate

C26H27N3O6 — CID 10961801

IUPAC[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
SMILESCC(=O)N1C(n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H27N3O6/c1-17-14-28(26(33)27-24(17)31)23-13-22(35-25(32)20-11-7-4-8-12-20)21(29(23)18(2)30)16-34-15-19-9-5-3-6-10-19/h3-12,14,21-23H,13,15-16H2,1-2H3,(H,27,31,33)/t21-,22+,23?/m1/s1
InChIKeyFMKLFVWIUNSLFB-AXWGZAFASA-N
MW477.52 g/mol
LogP2.41
Rot. Bonds7

About [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate

[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate (PubChem CID 10961801) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
PubChem CID10961801
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate
SMILESCC(=O)N1C(n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)c2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C26H27N3O6/c1-17-14-28(26(33)27-24(17)31)23-13-22(35-25(32)20-11-7-4-8-12-20)21(29(23)18(2)30)16-34-15-19-9-5-3-6-10-19/h3-12,14,21-23H,13,15-16H2,1-2H3,(H,27,31,33)/t21-,22+,23?/m1/s1
InChIKeyFMKLFVWIUNSLFB-AXWGZAFASA-N
XLogP2.41
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R,2S,4S)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclopentyl] benzoate
CID 101119425
1-[(2R,4S,5R)-1-acetyl-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-5-methylpyrimidine-2,4-dione
CID 177454956
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
5-methyl-1-[(5S)-5-(phenylmethoxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 139721718
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
[2-(benzoyloxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)cyclobutyl]methyl benzoate
CID 19694885
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
1-[(2R,4S,5R)-4-deuterio-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11037272
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate?
The IUPAC name of [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate (CID 10961801) is [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate.
What is the SMILES notation for [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate?
The canonical SMILES for [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate is CC(=O)N1C(n2cc(C)c(=O)[nH]c2=O)C[C@H](OC(=O)c2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate?
The InChIKey is FMKLFVWIUNSLFB-AXWGZAFASA-N. The full InChI is InChI=1S/C26H27N3O6/c1-17-14-28(26(33)27-24(17)31)23-13-22(35-25(32)20-11-7-4-8-12-20)21(29(23)18(2)30)16-34-15-19-9-5-3-6-10-19/h3-12,14,21-23H,13,15-16H2,1-2H3,(H,27,31,33)/t21-,22+,23?/m1/s1.
What are the key properties of [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate?
[(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate has a molecular weight of 477.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-acetyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxymethyl)pyrrolidin-3-yl] benzoate is sourced from PubChem (CID 10961801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).