butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate

C28H41FN2O3Si — CID 141325288

IUPACbutyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H41FN2O3Si/c1-5-6-21-33-27(32)31-19-17-30(18-20-31)23-24(22-29)34-35(28(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24H,5-6,17-23H2,1-4H3
InChIKeyHHWQDXOQERQRFJ-UHFFFAOYSA-N
MW500.73 g/mol
LogP4.46
Rot. Bonds10

About butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate

butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate (PubChem CID 141325288) has the molecular formula C28H41FN2O3Si and a molecular weight of 500.73 g/mol. Its IUPAC name is butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
PubChem CID141325288
Molecular FormulaC28H41FN2O3Si
Molecular Weight500.73 g/mol
Exact Mass500.29
IUPAC Namebutyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H41FN2O3Si/c1-5-6-21-33-27(32)31-19-17-30(18-20-31)23-24(22-29)34-35(28(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24H,5-6,17-23H2,1-4H3
InChIKeyHHWQDXOQERQRFJ-UHFFFAOYSA-N
XLogP4.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate (CID 141325288) is butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(CC(CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The InChIKey is HHWQDXOQERQRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O3Si/c1-5-6-21-33-27(32)31-19-17-30(18-20-31)23-24(22-29)34-35(28(2,3)4,25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-16,24H,5-6,17-23H2,1-4H3.
What are the key properties of butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate has a molecular weight of 500.73 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate is sourced from PubChem (CID 141325288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).