tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

C22H36FNO4Si — CID 91159774

IUPACtert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36FNO4Si/c1-21(2,3)28-20(26)24-13-17(15-9-11-16(23)12-10-15)19(25)18(24)14-27-29(7,8)22(4,5)6/h9-12,17-19,25H,13-14H2,1-8H3/t17-,18-,19-/m0/s1
InChIKeyIMGGMMYJPAYZBV-FHWLQOOXSA-N
MW425.62 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 91159774) has the molecular formula C22H36FNO4Si and a molecular weight of 425.62 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
PubChem CID91159774
Molecular FormulaC22H36FNO4Si
Molecular Weight425.62 g/mol
Exact Mass425.24
IUPAC Nametert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](O)[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36FNO4Si/c1-21(2,3)28-20(26)24-13-17(15-9-11-16(23)12-10-15)19(25)18(24)14-27-29(7,8)22(4,5)6/h9-12,17-19,25H,13-14H2,1-8H3/t17-,18-,19-/m0/s1
InChIKeyIMGGMMYJPAYZBV-FHWLQOOXSA-N
XLogP4.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate (CID 91159774) is tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc(F)cc2)[C@H](O)[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is IMGGMMYJPAYZBV-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H36FNO4Si/c1-21(2,3)28-20(26)24-13-17(15-9-11-16(23)12-10-15)19(25)18(24)14-27-29(7,8)22(4,5)6/h9-12,17-19,25H,13-14H2,1-8H3/t17-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 425.62 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91159774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).