2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid

C21H35NO3Si — CID 174223740

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid (PubChem CID 174223740) has the molecular formula C21H35NO3Si and a molecular weight of 377.60 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
• PubChem CID: 174223740
• Molecular Formula: C21H35NO3Si
• Molecular Weight: 377.60 g/mol
• Exact Mass: 377.24
• IUPAC Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)OCC1CC(=CC2=CCC3(CC2)CC3)CN1C(=O)O
• InChI: InChI=1S/C21H35NO3Si/c1-20(2,3)26(4,5)25-15-18-13-17(14-22(18)19(23)24)12-16-6-8-21(9-7-16)10-11-21/h6,12,18H,7-11,13-15H2,1-5H3,(H,23,24)
• InChIKey: ZVUOFKVPFCCWDV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid?

The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid (CID 174223740) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid.

What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid?

The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1CC(=CC2=CCC3(CC2)CC3)CN1C(=O)O.

What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid?

The InChIKey is ZVUOFKVPFCCWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3Si/c1-20(2,3)26(4,5)25-15-18-13-17(14-22(18)19(23)24)12-16-6-8-21(9-7-16)10-11-21/h6,12,18H,7-11,13-15H2,1-5H3,(H,23,24).

What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid?

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid has a molecular weight of 377.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174223740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).