4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde

C14H20BNO4 — CID 171191274

IUPAC4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
SMILESCC1(C)OB([C@@](N)(O)c2ccc(C=O)cc2)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-12(2)13(3,4)20-15(19-12)14(16,18)11-7-5-10(9-17)6-8-11/h5-9,18H,16H2,1-4H3/t14-/m0/s1
InChIKeyAPQKBNNDODLLDE-AWEZNQCLSA-N
MW277.13 g/mol
LogP1.23
Rot. Bonds3

About 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde

4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde (PubChem CID 171191274) has the molecular formula C14H20BNO4 and a molecular weight of 277.13 g/mol. Its IUPAC name is 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
PubChem CID171191274
Molecular FormulaC14H20BNO4
Molecular Weight277.13 g/mol
Exact Mass277.15
IUPAC Name4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde
SMILESCC1(C)OB([C@@](N)(O)c2ccc(C=O)cc2)OC1(C)C
InChIInChI=1S/C14H20BNO4/c1-12(2)13(3,4)20-15(19-12)14(16,18)11-7-5-10(9-17)6-8-11/h5-9,18H,16H2,1-4H3/t14-/m0/s1
InChIKeyAPQKBNNDODLLDE-AWEZNQCLSA-N
XLogP1.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
4-[(1S)-1-amino-2,2-difluoro-1-hydroxyethyl]benzaldehyde
CID 131123262
4-[amino(difluoro)methyl]benzaldehyde
CID 90101220
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)propan-2-yl]benzaldehyde
CID 18429014
4-aminobenzaldehyde
CID 174906134
3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
CID 177232086
4-(5-hydroxynonan-5-yl)benzaldehyde
CID 100961929
4-(2-aminopent-4-en-2-yl)benzaldehyde
CID 145484483

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde?
The IUPAC name of 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde (CID 171191274) is 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde.
What is the SMILES notation for 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde?
The canonical SMILES for 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde is CC1(C)OB([C@@](N)(O)c2ccc(C=O)cc2)OC1(C)C.
What is the InChIKey of 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde?
The InChIKey is APQKBNNDODLLDE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20BNO4/c1-12(2)13(3,4)20-15(19-12)14(16,18)11-7-5-10(9-17)6-8-11/h5-9,18H,16H2,1-4H3/t14-/m0/s1.
What are the key properties of 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde?
4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde has a molecular weight of 277.13 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino-hydroxy-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzaldehyde is sourced from PubChem (CID 171191274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).