methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate

C11H13BN2O3 — CID 144680624

IUPACmethyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCB2C#N)oc1C
InChIInChI=1S/C11H13BN2O3/c1-7-9(11(15)16-2)14-10(17-7)8-4-3-5-12(8)6-13/h8H,3-5H2,1-2H3
InChIKeyNCKVLZIJEVHGPX-UHFFFAOYSA-N
MW232.05 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate

methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 144680624) has the molecular formula C11H13BN2O3 and a molecular weight of 232.05 g/mol. Its IUPAC name is methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID144680624
Molecular FormulaC11H13BN2O3
Molecular Weight232.05 g/mol
Exact Mass232.10
IUPAC Namemethyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCCB2C#N)oc1C
InChIInChI=1S/C11H13BN2O3/c1-7-9(11(15)16-2)14-10(17-7)8-4-3-5-12(8)6-13/h8H,3-5H2,1-2H3
InChIKeyNCKVLZIJEVHGPX-UHFFFAOYSA-N
XLogP1.74
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate (CID 144680624) is methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc(C2CCCB2C#N)oc1C.
What is the InChIKey of methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is NCKVLZIJEVHGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O3/c1-7-9(11(15)16-2)14-10(17-7)8-4-3-5-12(8)6-13/h8H,3-5H2,1-2H3.
What are the key properties of methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate?
methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 232.05 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyanoborolan-2-yl)-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 144680624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).