4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile

C29H41N3O2Si — CID 162748131

IUPAC4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile
SMILESCC(C)(C)N1CCN(C2(C#N)COCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C29H41N3O2Si/c1-27(2,3)31-17-19-32(20-18-31)29(22-30)23-33-21-26(29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,26H,17-21,23H2,1-6H3
InChIKeyJDOJZUFEKJPDLV-UHFFFAOYSA-N
MW491.75 g/mol
LogP3.64
Rot. Bonds5

About 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile

4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile (PubChem CID 162748131) has the molecular formula C29H41N3O2Si and a molecular weight of 491.75 g/mol. Its IUPAC name is 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile
PubChem CID162748131
Molecular FormulaC29H41N3O2Si
Molecular Weight491.75 g/mol
Exact Mass491.30
IUPAC Name4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile
SMILESCC(C)(C)N1CCN(C2(C#N)COCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C29H41N3O2Si/c1-27(2,3)31-17-19-32(20-18-31)29(22-30)23-33-21-26(29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,26H,17-21,23H2,1-6H3
InChIKeyJDOJZUFEKJPDLV-UHFFFAOYSA-N
XLogP3.64
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.75
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile?
The IUPAC name of 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile (CID 162748131) is 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile?
The canonical SMILES for 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile is CC(C)(C)N1CCN(C2(C#N)COCC2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile?
The InChIKey is JDOJZUFEKJPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O2Si/c1-27(2,3)31-17-19-32(20-18-31)29(22-30)23-33-21-26(29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,26H,17-21,23H2,1-6H3.
What are the key properties of 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile?
4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile has a molecular weight of 491.75 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(diphenyl)silyl]oxy-3-(4-tert-butylpiperazin-1-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 162748131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).