2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

C24H28N2O3SSi — CID 22242776

IUPAC2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)[Si](OC1CCN(c2nc(C(=O)O)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O3SSi/c1-24(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-18-14-15-26(16-18)23-25-21(17-30-23)22(27)28/h4-13,17-18H,14-16H2,1-3H3,(H,27,28)
InChIKeyGBGIWLAZYISTPU-UHFFFAOYSA-N
MW452.65 g/mol
LogP4.00
Rot. Bonds6

About 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 22242776) has the molecular formula C24H28N2O3SSi and a molecular weight of 452.65 g/mol. Its IUPAC name is 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID22242776
Molecular FormulaC24H28N2O3SSi
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Name2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)[Si](OC1CCN(c2nc(C(=O)O)cs2)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H28N2O3SSi/c1-24(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-18-14-15-26(16-18)23-25-21(17-30-23)22(27)28/h4-13,17-18H,14-16H2,1-3H3,(H,27,28)
InChIKeyGBGIWLAZYISTPU-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 22242776) is 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)[Si](OC1CCN(c2nc(C(=O)O)cs2)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GBGIWLAZYISTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3SSi/c1-24(2,3)31(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-18-14-15-26(16-18)23-25-21(17-30-23)22(27)28/h4-13,17-18H,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 452.65 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(diphenyl)silyl]oxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 22242776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).