3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

C14H21BO4Si — CID 140761896

IUPAC3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESC[Si](C)(C)CCCOC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H21BO4Si/c1-20(2,3)8-4-7-18-14(16)11-5-6-12-10-19-15(17)13(12)9-11/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyRQACVZIQRGGRFB-UHFFFAOYSA-N
MW292.22 g/mol
LogP1.79
Rot. Bonds5

About 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate

3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (PubChem CID 140761896) has the molecular formula C14H21BO4Si and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.

Molecular Properties

Compound Name3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
PubChem CID140761896
Molecular FormulaC14H21BO4Si
Molecular Weight292.22 g/mol
Exact Mass292.13
IUPAC Name3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
SMILESC[Si](C)(C)CCCOC(=O)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C14H21BO4Si/c1-20(2,3)8-4-7-18-14(16)11-5-6-12-10-19-15(17)13(12)9-11/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyRQACVZIQRGGRFB-UHFFFAOYSA-N
XLogP1.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4,4-dimethoxybutan-1-one
CID 147159189
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
5,5,5-trifluoro-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pentan-1-one
CID 159456075
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-phenylbutan-1-one
CID 148831057
bis[3-[dichloro(methyl)silyl]propyl] benzene-1,4-dicarboxylate
CID 101081557
N-(2,2-dimethylpropyl)-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
CID 144708346
1-[4-[hydroxy-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)methyl]phenyl]ethanone
CID 162662140
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
(3R)-4-amino-3-[[(2S,3S)-2,3-bis[(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)amino]butanoyl]amino]butanoic acid
CID 170523758
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494

Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The IUPAC name of 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate (CID 140761896) is 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate.
What is the SMILES notation for 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The canonical SMILES for 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is C[Si](C)(C)CCCOC(=O)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
The InChIKey is RQACVZIQRGGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BO4Si/c1-20(2,3)8-4-7-18-14(16)11-5-6-12-10-19-15(17)13(12)9-11/h5-6,9,17H,4,7-8,10H2,1-3H3.
What are the key properties of 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate?
3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate has a molecular weight of 292.22 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl 1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate is sourced from PubChem (CID 140761896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).