2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid

C21H39NO6Si — CID 174214143

IUPAC2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid
SMILESCC(OC(=O)C1(CCCO[Si](C)(C)C(C)(C)C)C(=O)CCN1C(=O)O)C(C)(C)C
InChIInChI=1S/C21H39NO6Si/c1-15(19(2,3)4)28-17(24)21(16(23)11-13-22(21)18(25)26)12-10-14-27-29(8,9)20(5,6)7/h15H,10-14H2,1-9H3,(H,25,26)
InChIKeyQQAFHXPCOCWLEI-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.46
Rot. Bonds7

About 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid

2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid (PubChem CID 174214143) has the molecular formula C21H39NO6Si and a molecular weight of 429.63 g/mol. Its IUPAC name is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid
PubChem CID174214143
Molecular FormulaC21H39NO6Si
Molecular Weight429.63 g/mol
Exact Mass429.25
IUPAC Name2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid
SMILESCC(OC(=O)C1(CCCO[Si](C)(C)C(C)(C)C)C(=O)CCN1C(=O)O)C(C)(C)C
InChIInChI=1S/C21H39NO6Si/c1-15(19(2,3)4)28-17(24)21(16(23)11-13-22(21)18(25)26)12-10-14-27-29(8,9)20(5,6)7/h15H,10-14H2,1-9H3,(H,25,26)
InChIKeyQQAFHXPCOCWLEI-UHFFFAOYSA-N
XLogP4.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid (CID 174214143) is 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid is CC(OC(=O)C1(CCCO[Si](C)(C)C(C)(C)C)C(=O)CCN1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid?
The InChIKey is QQAFHXPCOCWLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6Si/c1-15(19(2,3)4)28-17(24)21(16(23)11-13-22(21)18(25)26)12-10-14-27-29(8,9)20(5,6)7/h15H,10-14H2,1-9H3,(H,25,26).
What are the key properties of 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid?
2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid has a molecular weight of 429.63 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-(3,3-dimethylbutan-2-yloxycarbonyl)-3-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174214143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).