diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

C16H22N2O7 — CID 10784307

IUPACdiethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N2O7/c1-4-23-14(20)11(15(21)24-5-2)10-6-7-25-13(10)18-8-9(3)12(19)17-16(18)22/h8,10-11,13H,4-7H2,1-3H3,(H,17,19,22)/t10-,13+/m0/s1
InChIKeySFSLMZGXJMAMEF-GXFFZTMASA-N
MW354.36 g/mol
LogP0.12
Rot. Bonds6

About diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate

diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (PubChem CID 10784307) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
PubChem CID10784307
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Namediethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N2O7/c1-4-23-14(20)11(15(21)24-5-2)10-6-7-25-13(10)18-8-9(3)12(19)17-16(18)22/h8,10-11,13H,4-7H2,1-3H3,(H,17,19,22)/t10-,13+/m0/s1
InChIKeySFSLMZGXJMAMEF-GXFFZTMASA-N
XLogP0.12
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate with MolForge

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Related Compounds

5-methyl-1-[(2R,3S)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 102041523
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butanoate
CID 25016386
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
1-[(2R,3R,4R)-3-amino-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139122475
1-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 12068040
1-[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90673981
ethyl 3-[(2R,3S,5R)-3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoate
CID 54108692
2-[(2S,5R)-4-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-hydroxyacetic acid
CID 54094073
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[(2S,3R)-5-ethyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,4-dioxepan-2-yl]methyl methyl hydrogen phosphate
CID 90436524
1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,3S,4S)-3,4-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101037148

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate (CID 10784307) is diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1CCO[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
The InChIKey is SFSLMZGXJMAMEF-GXFFZTMASA-N. The full InChI is InChI=1S/C16H22N2O7/c1-4-23-14(20)11(15(21)24-5-2)10-6-7-25-13(10)18-8-9(3)12(19)17-16(18)22/h8,10-11,13H,4-7H2,1-3H3,(H,17,19,22)/t10-,13+/m0/s1.
What are the key properties of diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate?
diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate has a molecular weight of 354.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2R,3S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]propanedioate is sourced from PubChem (CID 10784307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).