3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C17H30BNO3 — CID 71215316

IUPAC3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H30BNO3/c1-15(2,3)12-14(20)19-10-8-13(9-11-19)18-21-16(4,5)17(6,7)22-18/h8H,9-12H2,1-7H3
InChIKeyXKWMZLUZTPKHOA-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.21
Rot. Bonds2

About 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 71215316) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID71215316
Molecular FormulaC17H30BNO3
Molecular Weight307.24 g/mol
Exact Mass307.23
IUPAC Name3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H30BNO3/c1-15(2,3)12-14(20)19-10-8-13(9-11-19)18-21-16(4,5)17(6,7)22-18/h8H,9-12H2,1-7H3
InChIKeyXKWMZLUZTPKHOA-UHFFFAOYSA-N
XLogP3.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 71215316) is 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is XKWMZLUZTPKHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-15(2,3)12-14(20)19-10-8-13(9-11-19)18-21-16(4,5)17(6,7)22-18/h8H,9-12H2,1-7H3.
What are the key properties of 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 307.24 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 71215316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).