[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid

C15H34BNO4Si — CID 140769765

IUPAC[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid
SMILESCC[C@H]1CN(B(C)O)C[C@H](COCOCC[Si](C)(C)C)[C@H]1O
InChIInChI=1S/C15H34BNO4Si/c1-6-13-9-17(16(2)19)10-14(15(13)18)11-21-12-20-7-8-22(3,4)5/h13-15,18-19H,6-12H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyFMGUBNWRWOETKG-ZNMIVQPWSA-N
MW331.34 g/mol
LogP1.74
Rot. Bonds9

About [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid

[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid (PubChem CID 140769765) has the molecular formula C15H34BNO4Si and a molecular weight of 331.34 g/mol. Its IUPAC name is [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid
PubChem CID140769765
Molecular FormulaC15H34BNO4Si
Molecular Weight331.34 g/mol
Exact Mass331.24
IUPAC Name[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid
SMILESCC[C@H]1CN(B(C)O)C[C@H](COCOCC[Si](C)(C)C)[C@H]1O
InChIInChI=1S/C15H34BNO4Si/c1-6-13-9-17(16(2)19)10-14(15(13)18)11-21-12-20-7-8-22(3,4)5/h13-15,18-19H,6-12H2,1-5H3/t13-,14+,15-/m0/s1
InChIKeyFMGUBNWRWOETKG-ZNMIVQPWSA-N
XLogP1.74
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid (CID 140769765) is [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid is CC[C@H]1CN(B(C)O)C[C@H](COCOCC[Si](C)(C)C)[C@H]1O.
What is the InChIKey of [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is FMGUBNWRWOETKG-ZNMIVQPWSA-N. The full InChI is InChI=1S/C15H34BNO4Si/c1-6-13-9-17(16(2)19)10-14(15(13)18)11-21-12-20-7-8-22(3,4)5/h13-15,18-19H,6-12H2,1-5H3/t13-,14+,15-/m0/s1.
What are the key properties of [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid?
[(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 331.34 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-3-ethyl-4-hydroxy-5-(2-trimethylsilylethoxymethoxymethyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 140769765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).