3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one

C11H22BNO3 — CID 174074149

IUPAC3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one
SMILESCNC(CB1OC(C)(C)C(C)(C)O1)C(C)=O
InChIInChI=1S/C11H22BNO3/c1-8(14)9(13-6)7-12-15-10(2,3)11(4,5)16-12/h9,13H,7H2,1-6H3
InChIKeyZZVBMEMMYRZTGP-UHFFFAOYSA-N
MW227.11 g/mol
LogP1.26
Rot. Bonds4

About 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one

3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one (PubChem CID 174074149) has the molecular formula C11H22BNO3 and a molecular weight of 227.11 g/mol. Its IUPAC name is 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one.

Molecular Properties

Compound Name3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one
PubChem CID174074149
Molecular FormulaC11H22BNO3
Molecular Weight227.11 g/mol
Exact Mass227.17
IUPAC Name3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one
SMILESCNC(CB1OC(C)(C)C(C)(C)O1)C(C)=O
InChIInChI=1S/C11H22BNO3/c1-8(14)9(13-6)7-12-15-10(2,3)11(4,5)16-12/h9,13H,7H2,1-6H3
InChIKeyZZVBMEMMYRZTGP-UHFFFAOYSA-N
XLogP1.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 51.26
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 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one?
The IUPAC name of 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one (CID 174074149) is 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one.
What is the SMILES notation for 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one?
The canonical SMILES for 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one is CNC(CB1OC(C)(C)C(C)(C)O1)C(C)=O.
What is the InChIKey of 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one?
The InChIKey is ZZVBMEMMYRZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BNO3/c1-8(14)9(13-6)7-12-15-10(2,3)11(4,5)16-12/h9,13H,7H2,1-6H3.
What are the key properties of 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one?
3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one has a molecular weight of 227.11 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-one is sourced from PubChem (CID 174074149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).