3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate

C16H31NO7Si — CID 121237422

IUPAC3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCO[Si](CCCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)(OCC)OCC
InChIInChI=1S/C16H31NO7Si/c1-5-22-25(23-6-2,24-7-3)10-8-9-21-16(20)15-11-14(19)12-17(15)13(4)18/h14-15,19H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyLCTLEQOXRWKQJK-CABCVRRESA-N
MW377.51 g/mol
LogP0.95
Rot. Bonds11

About 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate

3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 121237422) has the molecular formula C16H31NO7Si and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID121237422
Molecular FormulaC16H31NO7Si
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCO[Si](CCCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)(OCC)OCC
InChIInChI=1S/C16H31NO7Si/c1-5-22-25(23-6-2,24-7-3)10-8-9-21-16(20)15-11-14(19)12-17(15)13(4)18/h14-15,19H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyLCTLEQOXRWKQJK-CABCVRRESA-N
XLogP0.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate (CID 121237422) is 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate is CCO[Si](CCCOC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is LCTLEQOXRWKQJK-CABCVRRESA-N. The full InChI is InChI=1S/C16H31NO7Si/c1-5-22-25(23-6-2,24-7-3)10-8-9-21-16(20)15-11-14(19)12-17(15)13(4)18/h14-15,19H,5-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate?
3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 121237422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).