(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid

C8H16BNO3 — CID 58815486

IUPAC(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
SMILESCB(O)N1C(C(C)=O)COC1(C)C
InChIInChI=1S/C8H16BNO3/c1-6(11)7-5-13-8(2,3)10(7)9(4)12/h7,12H,5H2,1-4H3
InChIKeyPROVUKVKAQRNHM-UHFFFAOYSA-N
MW185.03 g/mol
LogP0.12
Rot. Bonds2

About (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid

(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid (PubChem CID 58815486) has the molecular formula C8H16BNO3 and a molecular weight of 185.03 g/mol. Its IUPAC name is (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid.

Molecular Properties

Compound Name(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
PubChem CID58815486
Molecular FormulaC8H16BNO3
Molecular Weight185.03 g/mol
Exact Mass185.12
IUPAC Name(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
SMILESCB(O)N1C(C(C)=O)COC1(C)C
InChIInChI=1S/C8H16BNO3/c1-6(11)7-5-13-8(2,3)10(7)9(4)12/h7,12H,5H2,1-4H3
InChIKeyPROVUKVKAQRNHM-UHFFFAOYSA-N
XLogP0.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.03
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The IUPAC name of (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid (CID 58815486) is (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid.
What is the SMILES notation for (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The canonical SMILES for (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid is CB(O)N1C(C(C)=O)COC1(C)C.
What is the InChIKey of (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The InChIKey is PROVUKVKAQRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO3/c1-6(11)7-5-13-8(2,3)10(7)9(4)12/h7,12H,5H2,1-4H3.
What are the key properties of (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
(4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid has a molecular weight of 185.03 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid is sourced from PubChem (CID 58815486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).