methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate

C20H24N3O8P — CID 71605832

IUPACmethyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C20H24N3O8P/c1-13-11-21(19(26)23(17(13)24)18(25)14-8-6-5-7-9-14)15-10-16(32(28,30-3)31-4)22(12-15)20(27)29-2/h5-9,11,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyWWHDLSCPQAWTBI-HOTGVXAUSA-N
MW465.40 g/mol
LogP1.83
Rot. Bonds5

About methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate

methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate (PubChem CID 71605832) has the molecular formula C20H24N3O8P and a molecular weight of 465.40 g/mol. Its IUPAC name is methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate
PubChem CID71605832
Molecular FormulaC20H24N3O8P
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Namemethyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1P(=O)(OC)OC
InChIInChI=1S/C20H24N3O8P/c1-13-11-21(19(26)23(17(13)24)18(25)14-8-6-5-7-9-14)15-10-16(32(28,30-3)31-4)22(12-15)20(27)29-2/h5-9,11,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1
InChIKeyWWHDLSCPQAWTBI-HOTGVXAUSA-N
XLogP1.83
TPSA126.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate (CID 71605832) is methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](n2cc(C)c(=O)n(C(=O)c3ccccc3)c2=O)C[C@@H]1P(=O)(OC)OC.
What is the InChIKey of methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate?
The InChIKey is WWHDLSCPQAWTBI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N3O8P/c1-13-11-21(19(26)23(17(13)24)18(25)14-8-6-5-7-9-14)15-10-16(32(28,30-3)31-4)22(12-15)20(27)29-2/h5-9,11,15-16H,10,12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate?
methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-dimethoxyphosphorylpyrrolidine-1-carboxylate is sourced from PubChem (CID 71605832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).