tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate

C35H45NO3Si — CID 57001250

IUPACtert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C35H45NO3Si/c1-8-31-28(24-32(33(37)39-34(2,3)4)36(31)25-27-18-12-9-13-19-27)26-38-40(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,28,31-32H,1,24-26H2,2-7H3/t28-,31+,32+/m0/s1
InChIKeyWAQFVQPPLALFPV-AVXDPSIRSA-N
MW555.84 g/mol
LogP6.35
Rot. Bonds9

About tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate

tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 57001250) has the molecular formula C35H45NO3Si and a molecular weight of 555.84 g/mol. Its IUPAC name is tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
PubChem CID57001250
Molecular FormulaC35H45NO3Si
Molecular Weight555.84 g/mol
Exact Mass555.32
IUPAC Nametert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C35H45NO3Si/c1-8-31-28(24-32(33(37)39-34(2,3)4)36(31)25-27-18-12-9-13-19-27)26-38-40(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,28,31-32H,1,24-26H2,2-7H3/t28-,31+,32+/m0/s1
InChIKeyWAQFVQPPLALFPV-AVXDPSIRSA-N
XLogP6.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.84
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate (CID 57001250) is tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate is C=C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is WAQFVQPPLALFPV-AVXDPSIRSA-N. The full InChI is InChI=1S/C35H45NO3Si/c1-8-31-28(24-32(33(37)39-34(2,3)4)36(31)25-27-18-12-9-13-19-27)26-38-40(35(5,6)7,29-20-14-10-15-21-29)30-22-16-11-17-23-30/h8-23,28,31-32H,1,24-26H2,2-7H3/t28-,31+,32+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 555.84 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5R)-1-benzyl-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57001250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).