ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

C14H28BNO4 — CID 66833580

IUPACethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCCOC(=O)C(N)CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H28BNO4/c1-6-18-12(17)11(16)9-7-8-10-15-19-13(2,3)14(4,5)20-15/h11H,6-10,16H2,1-5H3
InChIKeyDXGIEAKTUXACIM-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.14
Rot. Bonds7

About ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate

ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (PubChem CID 66833580) has the molecular formula C14H28BNO4 and a molecular weight of 285.19 g/mol. Its IUPAC name is ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
PubChem CID66833580
Molecular FormulaC14H28BNO4
Molecular Weight285.19 g/mol
Exact Mass285.21
IUPAC Nameethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
SMILESCCOC(=O)C(N)CCCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H28BNO4/c1-6-18-12(17)11(16)9-7-8-10-15-19-13(2,3)14(4,5)20-15/h11H,6-10,16H2,1-5H3
InChIKeyDXGIEAKTUXACIM-UHFFFAOYSA-N
XLogP2.14
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The IUPAC name of ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate (CID 66833580) is ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate.
What is the SMILES notation for ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The canonical SMILES for ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is CCOC(=O)C(N)CCCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
The InChIKey is DXGIEAKTUXACIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BNO4/c1-6-18-12(17)11(16)9-7-8-10-15-19-13(2,3)14(4,5)20-15/h11H,6-10,16H2,1-5H3.
What are the key properties of ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate?
ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate has a molecular weight of 285.19 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate is sourced from PubChem (CID 66833580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).