benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate

C25H34FNO3Si — CID 11236115

IUPACbenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H34FNO3Si/c1-25(2,3)31(4,5)30-22-12-9-17-27(23(22)20-13-15-21(26)16-14-20)24(28)29-18-19-10-7-6-8-11-19/h6-8,10-11,13-16,22-23H,9,12,17-18H2,1-5H3/t22-,23-/m1/s1
InChIKeyBQVIFWHLGISCMY-DHIUTWEWSA-N
MW443.64 g/mol
LogP6.69
Rot. Bonds5

About benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate

benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 11236115) has the molecular formula C25H34FNO3Si and a molecular weight of 443.64 g/mol. Its IUPAC name is benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID11236115
Molecular FormulaC25H34FNO3Si
Molecular Weight443.64 g/mol
Exact Mass443.23
IUPAC Namebenzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C25H34FNO3Si/c1-25(2,3)31(4,5)30-22-12-9-17-27(23(22)20-13-15-21(26)16-14-20)24(28)29-18-19-10-7-6-8-11-19/h6-8,10-11,13-16,22-23H,9,12,17-18H2,1-5H3/t22-,23-/m1/s1
InChIKeyBQVIFWHLGISCMY-DHIUTWEWSA-N
XLogP6.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
CID 981230
tert-Butyl 6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 4533742
1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
CID 981225
Benzyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413821
(2S)-1-(tert-Butoxycarbonyl)-2beta-phenyl-3beta-[3,5-bis(trifluoromethyl)benzyloxy]piperidine
CID 16038143
benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 15338635
tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 53242249
benzyl (3R,5S,6S)-5-fluoro-3,5-dimethyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009705
benzyl (3R,5S,6S)-5-fluoro-3-methyl-4-methylidene-6-phenyloxazinane-2-carboxylate
CID 135009753
tert-butyl (2S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine-1-carboxylate
CID 135013934
benzyl (2R)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 164672362
[(1S)-1-phenylethyl] N,N-bis(1-phenylethyl)carbamate
CID 54267856

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate (CID 11236115) is benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is BQVIFWHLGISCMY-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H34FNO3Si/c1-25(2,3)31(4,5)30-22-12-9-17-27(23(22)20-13-15-21(26)16-14-20)24(28)29-18-19-10-7-6-8-11-19/h6-8,10-11,13-16,22-23H,9,12,17-18H2,1-5H3/t22-,23-/m1/s1.
What are the key properties of benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate?
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 443.64 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 11236115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).