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

C7H14BNO3 — CID 20747864

IUPAC(4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
SMILESCB(O)N1C(C=O)COC1(C)C
InChIInChI=1S/C7H14BNO3/c1-7(2)9(8(3)11)6(4-10)5-12-7/h4,6,11H,5H2,1-3H3
InChIKeyKWNUQHHOCDDLMV-UHFFFAOYSA-N
MW171.00 g/mol
LogP-0.27
Rot. Bonds2

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

(4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid (PubChem CID 20747864) has the molecular formula C7H14BNO3 and a molecular weight of 171.00 g/mol. Its IUPAC name is (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid.

Molecular Properties

Compound Name(4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
PubChem CID20747864
Molecular FormulaC7H14BNO3
Molecular Weight171.00 g/mol
Exact Mass171.11
IUPAC Name(4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid
SMILESCB(O)N1C(C=O)COC1(C)C
InChIInChI=1S/C7H14BNO3/c1-7(2)9(8(3)11)6(4-10)5-12-7/h4,6,11H,5H2,1-3H3
InChIKeyKWNUQHHOCDDLMV-UHFFFAOYSA-N
XLogP-0.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.00
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The IUPAC name of (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid (CID 20747864) is (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid.
What is the SMILES notation for (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The canonical SMILES for (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid is CB(O)N1C(C=O)COC1(C)C.
What is the InChIKey of (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
The InChIKey is KWNUQHHOCDDLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BNO3/c1-7(2)9(8(3)11)6(4-10)5-12-7/h4,6,11H,5H2,1-3H3.
What are the key properties of (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid?
(4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid has a molecular weight of 171.00 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,2-dimethyl-1,3-oxazolidin-3-yl)-methylborinic acid is sourced from PubChem (CID 20747864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).