4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one

C11H20BNO3 — CID 123136704

IUPAC4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one
SMILESCC(=O)C(B1OC(C)(C)C(C)(C)O1)=C(C)N
InChIInChI=1S/C11H20BNO3/c1-7(13)9(8(2)14)12-15-10(3,4)11(5,6)16-12/h13H2,1-6H3
InChIKeyLDTIFYFHVZGJGD-UHFFFAOYSA-N
MW225.10 g/mol
LogP1.44
Rot. Bonds2

About 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one

4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one (PubChem CID 123136704) has the molecular formula C11H20BNO3 and a molecular weight of 225.10 g/mol. Its IUPAC name is 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one
PubChem CID123136704
Molecular FormulaC11H20BNO3
Molecular Weight225.10 g/mol
Exact Mass225.15
IUPAC Name4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one
SMILESCC(=O)C(B1OC(C)(C)C(C)(C)O1)=C(C)N
InChIInChI=1S/C11H20BNO3/c1-7(13)9(8(2)14)12-15-10(3,4)11(5,6)16-12/h13H2,1-6H3
InChIKeyLDTIFYFHVZGJGD-UHFFFAOYSA-N
XLogP1.44
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
(Z,4E)-4-iodophosphanylimino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-2-en-2-amine
CID 177003518
(Z)-1-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-ene-1,3-diamine
CID 144665195
(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enoic acid
CID 70944716
ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(2E,4Z)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-2-amine
CID 89033689
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
2-[(1E)-1-ethoxy-4-methylpenta-1,3-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11184301
(E)-1-methylsulfonyl-3-propan-2-ylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 165158087
(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-one
CID 11745556
(Z)-3-methylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-1-amine
CID 144908792
[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enyl] acetate
CID 102140931

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one?
The IUPAC name of 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one (CID 123136704) is 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one.
What is the SMILES notation for 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one?
The canonical SMILES for 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one is CC(=O)C(B1OC(C)(C)C(C)(C)O1)=C(C)N.
What is the InChIKey of 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one?
The InChIKey is LDTIFYFHVZGJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO3/c1-7(13)9(8(2)14)12-15-10(3,4)11(5,6)16-12/h13H2,1-6H3.
What are the key properties of 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one?
4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one has a molecular weight of 225.10 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-3-en-2-one is sourced from PubChem (CID 123136704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).