1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid

C23H47N3O3Si — CID 69070672

IUPAC1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1CCCN1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H47N3O3Si/c1-7-21-20(22(27)28)10-8-12-26(21)13-9-11-24-14-16-25(17-15-24)18-19-29-30(5,6)23(2,3)4/h20-21H,7-19H2,1-6H3,(H,27,28)
InChIKeyCPGNZKQJFKNERH-UHFFFAOYSA-N
MW441.73 g/mol
LogP3.59
Rot. Bonds10

About 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid

1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid (PubChem CID 69070672) has the molecular formula C23H47N3O3Si and a molecular weight of 441.73 g/mol. Its IUPAC name is 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid
PubChem CID69070672
Molecular FormulaC23H47N3O3Si
Molecular Weight441.73 g/mol
Exact Mass441.34
IUPAC Name1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCCN1CCCN1CCN(CCO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C23H47N3O3Si/c1-7-21-20(22(27)28)10-8-12-26(21)13-9-11-24-14-16-25(17-15-24)18-19-29-30(5,6)23(2,3)4/h20-21H,7-19H2,1-6H3,(H,27,28)
InChIKeyCPGNZKQJFKNERH-UHFFFAOYSA-N
XLogP3.59
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 53.59
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 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid (CID 69070672) is 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid is CCC1C(C(=O)O)CCCN1CCCN1CCN(CCO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid?
The InChIKey is CPGNZKQJFKNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47N3O3Si/c1-7-21-20(22(27)28)10-8-12-26(21)13-9-11-24-14-16-25(17-15-24)18-19-29-30(5,6)23(2,3)4/h20-21H,7-19H2,1-6H3,(H,27,28).
What are the key properties of 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid?
1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid has a molecular weight of 441.73 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazin-1-yl]propyl]-2-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69070672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).