[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

C22H34BrN3OSi — CID 139716813

IUPAC[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCn1ncc(Br)c1C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C22H34BrN3OSi/c1-22(2,3)28(5,6)27-19-12-18(13-21-20(23)14-24-25(21)4)26(16-19)15-17-10-8-7-9-11-17/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyBYYTVRHMFCUTSS-RBUKOAKNSA-N
MW464.52 g/mol
LogP5.39
Rot. Bonds6

About [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane

[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 139716813) has the molecular formula C22H34BrN3OSi and a molecular weight of 464.52 g/mol. Its IUPAC name is [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID139716813
Molecular FormulaC22H34BrN3OSi
Molecular Weight464.52 g/mol
Exact Mass463.17
IUPAC Name[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
SMILESCn1ncc(Br)c1C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C22H34BrN3OSi/c1-22(2,3)28(5,6)27-19-12-18(13-21-20(23)14-24-25(21)4)26(16-19)15-17-10-8-7-9-11-17/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1
InChIKeyBYYTVRHMFCUTSS-RBUKOAKNSA-N
XLogP5.39
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.39
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

[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
[(3R,5R)-1-benzyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 67752095
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
tert-butyl-[(1,2-dibenzyl-1,4-diazepan-6-yl)oxy]-dimethylsilane
CID 153402327
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
(3S,4R)-1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120846799
[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methyl-2-thiophen-2-ylimidazol-4-yl)methanol
CID 67705713
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 11315782
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane (CID 139716813) is [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is Cn1ncc(Br)c1C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BYYTVRHMFCUTSS-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H34BrN3OSi/c1-22(2,3)28(5,6)27-19-12-18(13-21-20(23)14-24-25(21)4)26(16-19)15-17-10-8-7-9-11-17/h7-11,14,18-19H,12-13,15-16H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane?
[(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 464.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-1-benzyl-5-[(4-bromo-1-methylpyrazol-5-yl)methyl]pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 139716813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).