3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole

C11H18BNO3 — CID 164884579

IUPAC3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole
SMILESCc1nocc1B1OCC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H18BNO3/c1-8-9(6-15-13-8)12-14-7-10(2,3)11(4,5)16-12/h6H,7H2,1-5H3
InChIKeyXFNLRCSMEAZFBB-UHFFFAOYSA-N
MW223.08 g/mol
LogP1.53
Rot. Bonds1

About 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole (PubChem CID 164884579) has the molecular formula C11H18BNO3 and a molecular weight of 223.08 g/mol. Its IUPAC name is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole
PubChem CID164884579
Molecular FormulaC11H18BNO3
Molecular Weight223.08 g/mol
Exact Mass223.14
IUPAC Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole
SMILESCc1nocc1B1OCC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H18BNO3/c1-8-9(6-15-13-8)12-14-7-10(2,3)11(4,5)16-12/h6H,7H2,1-5H3
InChIKeyXFNLRCSMEAZFBB-UHFFFAOYSA-N
XLogP1.53
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.08
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
CID 131503626
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 149161821
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyridin-2-amine
CID 151093134
2-(1-benzothiophen-6-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 150289104
2-(2,6-dichloro-3,5-dimethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborinane
CID 174827759
3-ethyl-1-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]pentan-3-yl]phenyl]pentan-3-ol
CID 143366337
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
tert-butyl formate;4-[5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]piperidine
CID 175279359
4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazine
CID 118994077
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2,3-dihydroinden-1-one
CID 151501634
1,4-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91001245
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)phenyl]isoquinoline
CID 150038387

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole?
The IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole (CID 164884579) is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole is Cc1nocc1B1OCC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole?
The InChIKey is XFNLRCSMEAZFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO3/c1-8-9(6-15-13-8)12-14-7-10(2,3)11(4,5)16-12/h6H,7H2,1-5H3.
What are the key properties of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole?
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole has a molecular weight of 223.08 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-1,2-oxazole is sourced from PubChem (CID 164884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).