ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride

C12H25BClNO4 — CID 155820282

IUPACethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
SMILESCCOC(=O)CC(CN)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C12H24BNO4.ClH/c1-6-16-10(15)7-9(8-14)13-17-11(2,3)12(4,5)18-13;/h9H,6-8,14H2,1-5H3;1H
InChIKeyRWXKDXGBFXCOSK-UHFFFAOYSA-N
MW293.60 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride

ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride (PubChem CID 155820282) has the molecular formula C12H25BClNO4 and a molecular weight of 293.60 g/mol. Its IUPAC name is ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
PubChem CID155820282
Molecular FormulaC12H25BClNO4
Molecular Weight293.60 g/mol
Exact Mass293.16
IUPAC Nameethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride
SMILESCCOC(=O)CC(CN)B1OC(C)(C)C(C)(C)O1.Cl
InChIInChI=1S/C12H24BNO4.ClH/c1-6-16-10(15)7-9(8-14)13-17-11(2,3)12(4,5)18-13;/h9H,6-8,14H2,1-5H3;1H
InChIKeyRWXKDXGBFXCOSK-UHFFFAOYSA-N
XLogP1.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.60
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 162409571
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate
CID 75487151
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl (E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-2-enoate
CID 102452475
ethyl 3,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 135062572
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-thiophen-2-ylpentanoate
CID 154720614
ethyl 3-(2-fluoro-6-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816967
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride?
The IUPAC name of ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride (CID 155820282) is ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride.
What is the SMILES notation for ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride?
The canonical SMILES for ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride is CCOC(=O)CC(CN)B1OC(C)(C)C(C)(C)O1.Cl.
What is the InChIKey of ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride?
The InChIKey is RWXKDXGBFXCOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24BNO4.ClH/c1-6-16-10(15)7-9(8-14)13-17-11(2,3)12(4,5)18-13;/h9H,6-8,14H2,1-5H3;1H.
What are the key properties of ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride?
ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride has a molecular weight of 293.60 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanoate;hydrochloride is sourced from PubChem (CID 155820282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).