5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione

C16H16N2O6 — CID 98449523

IUPAC5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)C(=O)N1
InChIInChI=1S/C16H16N2O6/c19-13(12-14(20)17-16(22)18-15(12)21)9-3-1-4-10(7-9)24-8-11-5-2-6-23-11/h1,3-4,7,11-12H,2,5-6,8H2,(H2,17,18,20,21,22)/t11-/m0/s1
InChIKeyIYTNTQVSBIUEOC-NSHDSACASA-N
MW332.31 g/mol
LogP0.41
Rot. Bonds5

About 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione

5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 98449523) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione
PubChem CID98449523
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)C(=O)N1
InChIInChI=1S/C16H16N2O6/c19-13(12-14(20)17-16(22)18-15(12)21)9-3-1-4-10(7-9)24-8-11-5-2-6-23-11/h1,3-4,7,11-12H,2,5-6,8H2,(H2,17,18,20,21,22)/t11-/m0/s1
InChIKeyIYTNTQVSBIUEOC-NSHDSACASA-N
XLogP0.41
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(oxolan-2-ylmethoxy)phenyl]ethanone
CID 24697722
N-(2-acetamidoethyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134057513
N-[2-(cycloheptylamino)ethyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 119619503
N-(3-methylbutyl)-3-(oxolan-2-ylmethoxy)benzamide
CID 134023713
2-methyl-3-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119237324
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(oxolan-2-ylmethoxy)benzamide
CID 119455783
N-[2-(methylamino)propyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 120827818
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
N-(3,5-dichlorophenyl)-3-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 33498591
2-[[3-(oxolan-2-ylmethoxy)benzoyl]amino]propanoic acid
CID 119225550

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione (CID 98449523) is 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)C(=O)N1.
What is the InChIKey of 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IYTNTQVSBIUEOC-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O6/c19-13(12-14(20)17-16(22)18-15(12)21)9-3-1-4-10(7-9)24-8-11-5-2-6-23-11/h1,3-4,7,11-12H,2,5-6,8H2,(H2,17,18,20,21,22)/t11-/m0/s1.
What are the key properties of 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione?
5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 332.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(2S)-oxolan-2-yl]methoxy]benzoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).