[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid

C4H7BN2O4 — CID 99773061

IUPAC[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid
SMILESO=C1NC[C@H](B(O)O)C(=O)N1
InChIInChI=1S/C4H7BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h2,10-11H,1H2,(H2,6,7,8,9)/t2-/m0/s1
InChIKeyYKAVSUODMYWPJB-REOHCLBHSA-N
MW157.92 g/mol
LogP-2.33
Rot. Bonds1

About [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid

[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid (PubChem CID 99773061) has the molecular formula C4H7BN2O4 and a molecular weight of 157.92 g/mol. Its IUPAC name is [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid.

Molecular Properties

Compound Name[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid
PubChem CID99773061
Molecular FormulaC4H7BN2O4
Molecular Weight157.92 g/mol
Exact Mass158.05
IUPAC Name[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid
SMILESO=C1NC[C@H](B(O)O)C(=O)N1
InChIInChI=1S/C4H7BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h2,10-11H,1H2,(H2,6,7,8,9)/t2-/m0/s1
InChIKeyYKAVSUODMYWPJB-REOHCLBHSA-N
XLogP-2.33
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.92
LogP ≤ 5-2.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-1,3-diazinane-2,4-dione
CID 1283
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
2,4-dioxo-1,3-diazinane-5-carbohydrazide
CID 76845087
5-nitro-1,3-diazinane-2,4-dione
CID 15858687
3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid
CID 78176268
5-(2-aminophenyl)sulfanyl-1,3-diazinane-2,4-dione
CID 78235617
5-methyl-4-sulfanylidene-1,3-diazinan-2-one
CID 78385770
5-(ethylamino)-1,3-diazinane-2,4-dione
CID 45036964
5-(dicyclohexylamino)-1,3-diazinane-2,4-dione
CID 73379803
5-[bis(2-chloroethyl)amino]-1,3-diazinane-2,4-dione
CID 45036958
(3R)-3-hydroxyazetidin-2-one
CID 97184618
N-(2,4-dioxo-1,3-diazinan-5-yl)-2-fluorobenzamide
CID 76851945

Frequently Asked Questions

What is the IUPAC name of [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid?
The IUPAC name of [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid (CID 99773061) is [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid.
What is the SMILES notation for [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid?
The canonical SMILES for [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid is O=C1NC[C@H](B(O)O)C(=O)N1.
What is the InChIKey of [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid?
The InChIKey is YKAVSUODMYWPJB-REOHCLBHSA-N. The full InChI is InChI=1S/C4H7BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h2,10-11H,1H2,(H2,6,7,8,9)/t2-/m0/s1.
What are the key properties of [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid?
[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid has a molecular weight of 157.92 g/mol, XLogP of -2.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid is sourced from PubChem (CID 99773061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).