tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate

C31H45FN2O3Si — CID 171811047

IUPACtert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2F)CC1
InChIInChI=1S/C31H45FN2O3Si/c1-30(2,3)36-29(35)34-21-19-33(20-22-34)28-18-17-24(23-27(28)32)37-38(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3
InChIKeyHZLJLMKLHKFBIS-UHFFFAOYSA-N
MW540.80 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate (PubChem CID 171811047) has the molecular formula C31H45FN2O3Si and a molecular weight of 540.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate
PubChem CID171811047
Molecular FormulaC31H45FN2O3Si
Molecular Weight540.80 g/mol
Exact Mass540.32
IUPAC Nametert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2F)CC1
InChIInChI=1S/C31H45FN2O3Si/c1-30(2,3)36-29(35)34-21-19-33(20-22-34)28-18-17-24(23-27(28)32)37-38(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3
InChIKeyHZLJLMKLHKFBIS-UHFFFAOYSA-N
XLogP5.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 55.37
H-Bond Donors ≤ 50
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 tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate (CID 171811047) is tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2F)CC1.
What is the InChIKey of tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate?
The InChIKey is HZLJLMKLHKFBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN2O3Si/c1-30(2,3)36-29(35)34-21-19-33(20-22-34)28-18-17-24(23-27(28)32)37-38(31(4,5)6,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24,27-28H,17-23H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate has a molecular weight of 540.80 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 171811047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).