(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid

C7H11BN2O4 — CID 18713074

IUPAC(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid
SMILESCB(O)N1CCN2C(=O)OC(=O)C2C1
InChIInChI=1S/C7H11BN2O4/c1-8(13)9-2-3-10-5(4-9)6(11)14-7(10)12/h5,13H,2-4H2,1H3
InChIKeyHUHIZVKSECLKQJ-UHFFFAOYSA-N
MW197.99 g/mol
LogP-1.24
Rot. Bonds1

About (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid

(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid (PubChem CID 18713074) has the molecular formula C7H11BN2O4 and a molecular weight of 197.99 g/mol. Its IUPAC name is (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid.

Molecular Properties

Compound Name(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid
PubChem CID18713074
Molecular FormulaC7H11BN2O4
Molecular Weight197.99 g/mol
Exact Mass198.08
IUPAC Name(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid
SMILESCB(O)N1CCN2C(=O)OC(=O)C2C1
InChIInChI=1S/C7H11BN2O4/c1-8(13)9-2-3-10-5(4-9)6(11)14-7(10)12/h5,13H,2-4H2,1H3
InChIKeyHUHIZVKSECLKQJ-UHFFFAOYSA-N
XLogP-1.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.99
LogP ≤ 5-1.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid?
The IUPAC name of (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid (CID 18713074) is (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid.
What is the SMILES notation for (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid?
The canonical SMILES for (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid is CB(O)N1CCN2C(=O)OC(=O)C2C1.
What is the InChIKey of (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid?
The InChIKey is HUHIZVKSECLKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BN2O4/c1-8(13)9-2-3-10-5(4-9)6(11)14-7(10)12/h5,13H,2-4H2,1H3.
What are the key properties of (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid?
(1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid has a molecular weight of 197.99 g/mol, XLogP of -1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-7-yl)-methylborinic acid is sourced from PubChem (CID 18713074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).