tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate

C25H43NO5Si — CID 11374728

IUPACtert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C(O)CO)N1Cc1ccccc1
InChIInChI=1S/C25H43NO5Si/c1-24(2,3)31-23(29)20-14-19(17-30-32(7,8)25(4,5)6)22(21(28)16-27)26(20)15-18-12-10-9-11-13-18/h9-13,19-22,27-28H,14-17H2,1-8H3/t19-,20+,21?,22+/m0/s1
InChIKeyOTXAGCNQBQBRJF-ICOBXAEASA-N
MW465.71 g/mol
LogP3.96
Rot. Bonds8

About tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate (PubChem CID 11374728) has the molecular formula C25H43NO5Si and a molecular weight of 465.71 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate
PubChem CID11374728
Molecular FormulaC25H43NO5Si
Molecular Weight465.71 g/mol
Exact Mass465.29
IUPAC Nametert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C(O)CO)N1Cc1ccccc1
InChIInChI=1S/C25H43NO5Si/c1-24(2,3)31-23(29)20-14-19(17-30-32(7,8)25(4,5)6)22(21(28)16-27)26(20)15-18-12-10-9-11-13-18/h9-13,19-22,27-28H,14-17H2,1-8H3/t19-,20+,21?,22+/m0/s1
InChIKeyOTXAGCNQBQBRJF-ICOBXAEASA-N
XLogP3.96
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.71
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate (CID 11374728) is tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](C(O)CO)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate?
The InChIKey is OTXAGCNQBQBRJF-ICOBXAEASA-N. The full InChI is InChI=1S/C25H43NO5Si/c1-24(2,3)31-23(29)20-14-19(17-30-32(7,8)25(4,5)6)22(21(28)16-27)26(20)15-18-12-10-9-11-13-18/h9-13,19-22,27-28H,14-17H2,1-8H3/t19-,20+,21?,22+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate has a molecular weight of 465.71 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11374728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).