[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol

C22H35N3O2Si — CID 54141268

IUPAC[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C22H35N3O2Si/c1-22(2,3)28(5,6)27-18-12-19(21(26)20-13-23-16-24(20)4)25(15-18)14-17-10-8-7-9-11-17/h7-11,13,16,18-19,21,26H,12,14-15H2,1-6H3/t18-,19+,21?/m1/s1
InChIKeyOBGRPSPDNQWKLG-QSJYAPKHSA-N
MW401.63 g/mol
LogP4.12
Rot. Bonds6

About [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol

[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol (PubChem CID 54141268) has the molecular formula C22H35N3O2Si and a molecular weight of 401.63 g/mol. Its IUPAC name is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol
PubChem CID54141268
Molecular FormulaC22H35N3O2Si
Molecular Weight401.63 g/mol
Exact Mass401.25
IUPAC Name[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol
SMILESCn1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C22H35N3O2Si/c1-22(2,3)28(5,6)27-18-12-19(21(26)20-13-23-16-24(20)4)25(15-18)14-17-10-8-7-9-11-17/h7-11,13,16,18-19,21,26H,12,14-15H2,1-6H3/t18-,19+,21?/m1/s1
InChIKeyOBGRPSPDNQWKLG-QSJYAPKHSA-N
XLogP4.12
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.63
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)-1H-imidazol-1-yl]-2-phenylethan-1-ol
CID 24825634
[3-(1-Phenylethyl)imidazol-4-yl]methanol
CID 18670846
Cambridge id 6036286
CID 3131362
1-[3-[(4-Fluorophenyl)methyl]imidazol-4-yl]ethanol
CID 22937741
Tert-butyl-[[3-[(3-fluorophenyl)methyl]imidazol-4-yl]methoxy]-dimethylsilane
CID 59086034
[3-[4-[Tert-butyl(diphenyl)silyl]oxy-1-(3-fluorophenyl)butyl]imidazol-4-yl]methanol
CID 59086068
1-[1-[(4-Fluorophenyl)methyl]imidazol-4-yl]ethanol
CID 60125810
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethanol
CID 118230732
1-[3-[(1R)-1-(4-fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-ol
CID 118230741
1-[3-[1-(4-Fluorophenyl)ethyl]imidazol-4-yl]prop-2-en-1-ol
CID 123729381
1-[3-[1-(4-Fluorophenyl)ethyl]imidazol-4-yl]ethanol
CID 123852766
(2R)-2-[5-(hydroxymethyl)imidazol-1-yl]-2-phenylethanol
CID 138966384

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol (CID 54141268) is [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol is Cn1cncc1C(O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol?
The InChIKey is OBGRPSPDNQWKLG-QSJYAPKHSA-N. The full InChI is InChI=1S/C22H35N3O2Si/c1-22(2,3)28(5,6)27-18-12-19(21(26)20-13-23-16-24(20)4)25(15-18)14-17-10-8-7-9-11-17/h7-11,13,16,18-19,21,26H,12,14-15H2,1-6H3/t18-,19+,21?/m1/s1.
What are the key properties of [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol?
[(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol has a molecular weight of 401.63 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 54141268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).