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

C28H40F2N2O3Si — CID 167508469

IUPACtert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H40F2N2O3Si/c1-26(2,3)35-25(33)32-19-17-31(18-20-32)21-28(29,30)22-34-36(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17-22H2,1-6H3
InChIKeyVTXSRSZXGDGZEI-UHFFFAOYSA-N
MW518.72 g/mol
LogP4.75
Rot. Bonds7

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

tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate (PubChem CID 167508469) has the molecular formula C28H40F2N2O3Si and a molecular weight of 518.72 g/mol. Its IUPAC name is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate
PubChem CID167508469
Molecular FormulaC28H40F2N2O3Si
Molecular Weight518.72 g/mol
Exact Mass518.28
IUPAC Nametert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C28H40F2N2O3Si/c1-26(2,3)35-25(33)32-19-17-31(18-20-32)21-28(29,30)22-34-36(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17-22H2,1-6H3
InChIKeyVTXSRSZXGDGZEI-UHFFFAOYSA-N
XLogP4.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(2-{[tert-butyldiphenylsilyl]oxy}ethyl)-4-fluoro-1-piperidinecarboxylate
CID 21096977
tert-butyl 4-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
CID 58080117
tert-butyl 4-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
CID 58080217
Tert-butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
CID 66723636
tert-butyl N-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-fluoro-2-methylpropyl]carbamate
CID 140870521
Butyl 4-[2-[tert-butyl(diphenyl)silyl]oxy-3-fluoropropyl]piperazine-1-carboxylate
CID 141325288
CID 144324183
CID 144324183
CID 144324241
CID 144324241
Benzene;tert-butyl 4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 145285342
tert-butyl N-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3,3,3-trifluoropropyl]carbamate
CID 163278252
tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate
CID 163278767
Tert-butyl 4-[4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl]piperazine-1-carboxylate
CID 171811047

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate (CID 167508469) is tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate?
The InChIKey is VTXSRSZXGDGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N2O3Si/c1-26(2,3)35-25(33)32-19-17-31(18-20-32)21-28(29,30)22-34-36(27(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16H,17-22H2,1-6H3.
What are the key properties of tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate has a molecular weight of 518.72 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-difluoropropyl]piperazine-1-carboxylate is sourced from PubChem (CID 167508469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).