tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

C25H42FNO3Si — CID 53242249

IUPACtert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)C1)(C(C)C)C(C)C
InChIInChI=1S/C25H42FNO3Si/c1-17(2)31(18(3)4,19(5)6)30-22-14-15-27(24(28)29-25(7,8)9)23(16-22)20-10-12-21(26)13-11-20/h10-13,17-19,22-23H,14-16H2,1-9H3/t22-,23+/m1/s1
InChIKeyWDHXOKPYHGEXRW-PKTZIBPZSA-N
MW451.70 g/mol
LogP7.46
Rot. Bonds6

About tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate

tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (PubChem CID 53242249) has the molecular formula C25H42FNO3Si and a molecular weight of 451.70 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
PubChem CID53242249
Molecular FormulaC25H42FNO3Si
Molecular Weight451.70 g/mol
Exact Mass451.29
IUPAC Nametert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
SMILESCC(C)[Si](O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)C1)(C(C)C)C(C)C
InChIInChI=1S/C25H42FNO3Si/c1-17(2)31(18(3)4,19(5)6)30-22-14-15-27(24(28)29-25(7,8)9)23(16-22)20-10-12-21(26)13-11-20/h10-13,17-19,22-23H,14-16H2,1-9H3/t22-,23+/m1/s1
InChIKeyWDHXOKPYHGEXRW-PKTZIBPZSA-N
XLogP7.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 57.46
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

3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)piperidine-1-carboxylate
CID 11236115
[(2S,4R)-2-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] acetate
CID 11067026
tert-butyl (2S,3S)-2-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 11289426
Tert-butyl 2-[4-(3-fluorophenyl)phenyl]-4-hydroxypiperidine-1-carboxylate
CID 18423523
2-Methyl-3-(r)-((tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664067
3-(r)-((Tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664105
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
CID 21193120
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912714
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[4-(trifluoromethyl)phenyl]aziridine-1-carboxylate
CID 57634016
tert-Butyl (2S)-4-benzyl-2-{2,2,2-trifluoro-1-[(trimethylsilyl)oxy]ethyl}piperazine-1-carboxylate
CID 57743542
Tert-butyl 4-[2-[ethoxycarbonyl(ethyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 58786748

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate (CID 53242249) is tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is CC(C)[Si](O[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](c2ccc(F)cc2)C1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
The InChIKey is WDHXOKPYHGEXRW-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H42FNO3Si/c1-17(2)31(18(3)4,19(5)6)30-22-14-15-27(24(28)29-25(7,8)9)23(16-22)20-10-12-21(26)13-11-20/h10-13,17-19,22-23H,14-16H2,1-9H3/t22-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate?
tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate has a molecular weight of 451.70 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(4-fluorophenyl)-4-tri(propan-2-yl)silyloxypiperidine-1-carboxylate is sourced from PubChem (CID 53242249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).