4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate

C25H41FN2O6Si — CID 22219869

IUPAC4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)(F)N1C(=O)OCc1cccc(OCOCC[Si](C)(C)C)c1
InChIInChI=1S/C25H41FN2O6Si/c1-19-15-27(22(29)34-24(2,3)4)17-25(5,26)28(19)23(30)32-16-20-10-9-11-21(14-20)33-18-31-12-13-35(6,7)8/h9-11,14,19H,12-13,15-18H2,1-8H3
InChIKeyQCWDXLKHSJXLAX-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.64
Rot. Bonds8

About 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate (PubChem CID 22219869) has the molecular formula C25H41FN2O6Si and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate
PubChem CID22219869
Molecular FormulaC25H41FN2O6Si
Molecular Weight512.70 g/mol
Exact Mass512.27
IUPAC Name4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)(F)N1C(=O)OCc1cccc(OCOCC[Si](C)(C)C)c1
InChIInChI=1S/C25H41FN2O6Si/c1-19-15-27(22(29)34-24(2,3)4)17-25(5,26)28(19)23(30)32-16-20-10-9-11-21(14-20)33-18-31-12-13-35(6,7)8/h9-11,14,19H,12-13,15-18H2,1-8H3
InChIKeyQCWDXLKHSJXLAX-UHFFFAOYSA-N
XLogP5.64
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]azetidine-1-carboxylate
CID 156708178
2-[[3-(chloromethyl)phenoxy]methoxy]ethyl-trimethylsilane
CID 22127918
tert-butyl 4-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxycarbonylamino)piperidine-1-carboxylate
CID 140672940
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 1-methyl-6-[2-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 162356530
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
5-O-tert-butyl 2-O-[[4-(trifluoromethoxy)phenyl]methyl] (3aS,6aS)-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 126720690
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
1-O-tert-butyl 3-O-methyl 3-methyl-5-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylate
CID 167358683

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate (CID 22219869) is 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)(F)N1C(=O)OCc1cccc(OCOCC[Si](C)(C)C)c1.
What is the InChIKey of 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate?
The InChIKey is QCWDXLKHSJXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FN2O6Si/c1-19-15-27(22(29)34-24(2,3)4)17-25(5,26)28(19)23(30)32-16-20-10-9-11-21(14-20)33-18-31-12-13-35(6,7)8/h9-11,14,19H,12-13,15-18H2,1-8H3.
What are the key properties of 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate has a molecular weight of 512.70 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[3-(2-trimethylsilylethoxymethoxy)phenyl]methyl] 2-fluoro-2,6-dimethylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 22219869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).