3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid

C16H28BNO5Si — CID 58420009

IUPAC3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
SMILESCN(CCO[Si](C)(C)C(C)(C)C)c1cc(B(O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H28BNO5Si/c1-16(2,3)24(5,6)23-8-7-18(4)14-10-12(15(19)20)9-13(11-14)17(21)22/h9-11,21-22H,7-8H2,1-6H3,(H,19,20)
InChIKeyQSJCNOROCYVKQR-UHFFFAOYSA-N
MW353.30 g/mol
LogP1.52
Rot. Bonds7

About 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid

3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid (PubChem CID 58420009) has the molecular formula C16H28BNO5Si and a molecular weight of 353.30 g/mol. Its IUPAC name is 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
PubChem CID58420009
Molecular FormulaC16H28BNO5Si
Molecular Weight353.30 g/mol
Exact Mass353.18
IUPAC Name3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid
SMILESCN(CCO[Si](C)(C)C(C)(C)C)c1cc(B(O)O)cc(C(=O)O)c1
InChIInChI=1S/C16H28BNO5Si/c1-16(2,3)24(5,6)23-8-7-18(4)14-10-12(15(19)20)9-13(11-14)17(21)22/h9-11,21-22H,7-8H2,1-6H3,(H,19,20)
InChIKeyQSJCNOROCYVKQR-UHFFFAOYSA-N
XLogP1.52
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?
The IUPAC name of 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid (CID 58420009) is 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid.
What is the SMILES notation for 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?
The canonical SMILES for 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid is CN(CCO[Si](C)(C)C(C)(C)C)c1cc(B(O)O)cc(C(=O)O)c1.
What is the InChIKey of 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?
The InChIKey is QSJCNOROCYVKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BNO5Si/c1-16(2,3)24(5,6)23-8-7-18(4)14-10-12(15(19)20)9-13(11-14)17(21)22/h9-11,21-22H,7-8H2,1-6H3,(H,19,20).
What are the key properties of 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid?
3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid has a molecular weight of 353.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-borono-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl-methylamino]benzoic acid is sourced from PubChem (CID 58420009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).