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

C16H16N2O5 — CID 14308783

IUPAC[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)c1ccccc1
InChIInChI=1S/C16H16N2O5/c19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11/h1-5,8-9,12,14H,6-7,10H2,(H,17,19,21)/t12-,14+/m0/s1
InChIKeyPBFATPYEUBCWJS-GXTWGEPZSA-N
MW316.31 g/mol
LogP1.07
Rot. Bonds4

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

[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 14308783) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID14308783
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)c1ccccc1
InChIInChI=1S/C16H16N2O5/c19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11/h1-5,8-9,12,14H,6-7,10H2,(H,17,19,21)/t12-,14+/m0/s1
InChIKeyPBFATPYEUBCWJS-GXTWGEPZSA-N
XLogP1.07
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate (CID 14308783) is [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O1)c1ccccc1.
What is the InChIKey of [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is PBFATPYEUBCWJS-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11/h1-5,8-9,12,14H,6-7,10H2,(H,17,19,21)/t12-,14+/m0/s1.
What are the key properties of [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 316.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14308783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).