3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid

C25H38N2O4Si — CID 91368705

IUPAC3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)c2cc(C#N)ccc2OC12CCN(C(=O)O)CC2
InChIInChI=1S/C25H38N2O4Si/c1-23(2,3)21-20(31-32(7,8)24(4,5)6)18-15-17(16-26)9-10-19(18)30-25(21)11-13-27(14-12-25)22(28)29/h9-10,15,20-21H,11-14H2,1-8H3,(H,28,29)
InChIKeyROSHFHGAURKBCE-UHFFFAOYSA-N
MW458.68 g/mol
LogP6.19
Rot. Bonds2

About 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid

3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 91368705) has the molecular formula C25H38N2O4Si and a molecular weight of 458.68 g/mol. Its IUPAC name is 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
PubChem CID91368705
Molecular FormulaC25H38N2O4Si
Molecular Weight458.68 g/mol
Exact Mass458.26
IUPAC Name3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)c2cc(C#N)ccc2OC12CCN(C(=O)O)CC2
InChIInChI=1S/C25H38N2O4Si/c1-23(2,3)21-20(31-32(7,8)24(4,5)6)18-15-17(16-26)9-10-19(18)30-25(21)11-13-27(14-12-25)22(28)29/h9-10,15,20-21H,11-14H2,1-8H3,(H,28,29)
InChIKeyROSHFHGAURKBCE-UHFFFAOYSA-N
XLogP6.19
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid (CID 91368705) is 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid is CC(C)(C)C1C(O[Si](C)(C)C(C)(C)C)c2cc(C#N)ccc2OC12CCN(C(=O)O)CC2.
What is the InChIKey of 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is ROSHFHGAURKBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O4Si/c1-23(2,3)21-20(31-32(7,8)24(4,5)6)18-15-17(16-26)9-10-19(18)30-25(21)11-13-27(14-12-25)22(28)29/h9-10,15,20-21H,11-14H2,1-8H3,(H,28,29).
What are the key properties of 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid?
3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 458.68 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxy-6-cyanospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 91368705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).