tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

C26H40FN3O3Si — CID 131745611

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cnc(C3(O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)[nH]2)ccc1F
InChIInChI=1S/C26H40FN3O3Si/c1-18-16-19(10-11-20(18)27)21-17-28-22(29-21)26(33-34(8,9)25(5,6)7)12-14-30(15-13-26)23(31)32-24(2,3)4/h10-11,16-17H,12-15H2,1-9H3,(H,28,29)
InChIKeyNTZQPPLOSIKUCG-UHFFFAOYSA-N
MW489.71 g/mol
LogP6.77
Rot. Bonds4

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 131745611) has the molecular formula C26H40FN3O3Si and a molecular weight of 489.71 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID131745611
Molecular FormulaC26H40FN3O3Si
Molecular Weight489.71 g/mol
Exact Mass489.28
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCc1cc(-c2cnc(C3(O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)[nH]2)ccc1F
InChIInChI=1S/C26H40FN3O3Si/c1-18-16-19(10-11-20(18)27)21-17-28-22(29-21)26(33-34(8,9)25(5,6)7)12-14-30(15-13-26)23(31)32-24(2,3)4/h10-11,16-17H,12-15H2,1-9H3,(H,28,29)
InChIKeyNTZQPPLOSIKUCG-UHFFFAOYSA-N
XLogP6.77
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]cyclopropyl]methanol
CID 116882008
[4-[1-[2-(azetidin-1-yl)ethyl]-4-(4-fluoro-3-methylphenyl)imidazol-2-yl]piperidin-4-yl]oxy-tert-butyl-dimethylsilane;tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[4-(4-fluoro-3-methylphenyl)-1-(2-hydroxyethyl)imidazol-2-yl]piperidine-1-carboxylate;tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(oxan-2-yloxy)ethyl]imidazol-2-yl]piperidine-1-carboxylate;methane;methanol
CID 158341901
5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 82079702
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
1-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]ethanone
CID 116880620
tert-butyl 3-carbamoyl-2-(4-fluoro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118085424
1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
CID 90425575
tert-butyl 4-(2-fluoro-5-methylbenzoyl)-4-hydroxypiperidine-1-carboxylate
CID 91474985
tert-butyl 2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 156864585
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 6-(4-methyl-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175704989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 131745611) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is Cc1cc(-c2cnc(C3(O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC3)[nH]2)ccc1F.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NTZQPPLOSIKUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3O3Si/c1-18-16-19(10-11-20(18)27)21-17-28-22(29-21)26(33-34(8,9)25(5,6)7)12-14-30(15-13-26)23(31)32-24(2,3)4/h10-11,16-17H,12-15H2,1-9H3,(H,28,29).
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 489.71 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-4-[5-(4-fluoro-3-methylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131745611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).