[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate

C17H20N2O6 — CID 178185965

IUPAC[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC1CN([C@H]2C[C@@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)NC1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(20)13(25-14)9-24-16(22)11-5-3-2-4-6-11/h2-6,10,12-14,20H,7-9H2,1H3,(H,18,21,23)/t10?,12-,13-,14-/m1/s1
InChIKeyMIOSQYLXMKSBLZ-FYFXECOGSA-N
MW348.36 g/mol
LogP0.51
Rot. Bonds4

About [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 178185965) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID178185965
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESCC1CN([C@H]2C[C@@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)NC1=O
InChIInChI=1S/C17H20N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(20)13(25-14)9-24-16(22)11-5-3-2-4-6-11/h2-6,10,12-14,20H,7-9H2,1H3,(H,18,21,23)/t10?,12-,13-,14-/m1/s1
InChIKeyMIOSQYLXMKSBLZ-FYFXECOGSA-N
XLogP0.51
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
CID 126842600
1-[5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 45052348
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 101249202
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
CID 10873462
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
[(2R,3R,4S,5R)-3-benzoyloxy-5-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)-4-fluorooxolan-2-yl]methyl benzoate
CID 166642238
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
[(2R,3S)-3,5-dihydroxyoxolan-2-yl]methyl 4-methylbenzoate
CID 169437438
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (CID 178185965) is [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is CC1CN([C@H]2C[C@@H](O)[C@@H](COC(=O)c3ccccc3)O2)C(=O)NC1=O.
What is the InChIKey of [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is MIOSQYLXMKSBLZ-FYFXECOGSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(20)13(25-14)9-24-16(22)11-5-3-2-4-6-11/h2-6,10,12-14,20H,7-9H2,1H3,(H,18,21,23)/t10?,12-,13-,14-/m1/s1.
What are the key properties of [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 348.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 178185965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).