2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

C24H28N2O3SSi — CID 173183468

IUPAC2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)[C@H]1CCN(c2nc(C(=O)O)cs2)C1O[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O3SSi/c1-24(2,3)19-14-15-26(23-25-20(16-30-23)22(27)28)21(19)29-31(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,31H,14-15H2,1-3H3,(H,27,28)/t19-,21?/m0/s1
InChIKeyWJFDMLQQVQYHDO-ZQRQZVKFSA-N
MW452.65 g/mol
LogP3.59
Rot. Bonds6

About 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 173183468) has the molecular formula C24H28N2O3SSi and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID173183468
Molecular FormulaC24H28N2O3SSi
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)[C@H]1CCN(c2nc(C(=O)O)cs2)C1O[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O3SSi/c1-24(2,3)19-14-15-26(23-25-20(16-30-23)22(27)28)21(19)29-31(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,31H,14-15H2,1-3H3,(H,27,28)/t19-,21?/m0/s1
InChIKeyWJFDMLQQVQYHDO-ZQRQZVKFSA-N
XLogP3.59
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 53.59
H-Bond Donors ≤ 51
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 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 173183468) is 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)[C@H]1CCN(c2nc(C(=O)O)cs2)C1O[SiH](c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WJFDMLQQVQYHDO-ZQRQZVKFSA-N. The full InChI is InChI=1S/C24H28N2O3SSi/c1-24(2,3)19-14-15-26(23-25-20(16-30-23)22(27)28)21(19)29-31(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21,31H,14-15H2,1-3H3,(H,27,28)/t19-,21?/m0/s1.
What are the key properties of 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 452.65 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 173183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).