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

C21H35NO3Si — CID 174223740

IUPAC2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(=CC2=CCC3(CC2)CC3)CN1C(=O)O
InChIInChI=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)
InChIKeyZVUOFKVPFCCWDV-UHFFFAOYSA-N
MW377.60 g/mol
LogP5.58
Rot. Bonds4

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 Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
PubChem CID174223740
Molecular FormulaC21H35NO3Si
Molecular Weight377.60 g/mol
Exact Mass377.24
IUPAC Name2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(spiro[2.5]oct-6-en-6-ylmethylidene)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1CC(=CC2=CCC3(CC2)CC3)CN1C(=O)O
InChIInChI=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)
InChIKeyZVUOFKVPFCCWDV-UHFFFAOYSA-N
XLogP5.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[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).