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

C28H41FN2O3Si — CID 58080217

IUPACtert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H41FN2O3Si/c1-27(2,3)33-26(32)31-19-17-30(18-20-31)22-23(21-29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23H,17-22H2,1-6H3/t23-/m1/s1
InChIKeyPDCFIPRXENCFLE-HSZRJFAPSA-N
MW500.73 g/mol
LogP4.45
Rot. Bonds7

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

tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate (PubChem CID 58080217) has the molecular formula C28H41FN2O3Si and a molecular weight of 500.73 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
PubChem CID58080217
Molecular FormulaC28H41FN2O3Si
Molecular Weight500.73 g/mol
Exact Mass500.29
IUPAC Nametert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H41FN2O3Si/c1-27(2,3)33-26(32)31-19-17-30(18-20-31)22-23(21-29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23H,17-22H2,1-6H3/t23-/m1/s1
InChIKeyPDCFIPRXENCFLE-HSZRJFAPSA-N
XLogP4.45
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 54.45
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-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate (CID 58080217) is tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H](CF)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
The InChIKey is PDCFIPRXENCFLE-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H41FN2O3Si/c1-27(2,3)33-26(32)31-19-17-30(18-20-31)22-23(21-29)34-35(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,23H,17-22H2,1-6H3/t23-/m1/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate has a molecular weight of 500.73 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate is sourced from PubChem (CID 58080217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).