tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate

C35H45NO3Si — CID 173225233

IUPACtert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@]1(CO[SiH](c2ccccc2)c2ccccc2)[C@H](C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C35H45NO3Si/c1-8-35(26-38-40(28-20-14-10-15-21-28)29-22-16-11-17-23-29)31(33(2,3)4)24-30(32(37)39-34(5,6)7)36(35)25-27-18-12-9-13-19-27/h8-23,30-31,40H,1,24-26H2,2-7H3/t30-,31+,35+/m1/s1
InChIKeyRRMHDANBEBLXBB-ZODNTCIQSA-N
MW555.84 g/mol
LogP5.74
Rot. Bonds9

About tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate

tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 173225233) has the molecular formula C35H45NO3Si and a molecular weight of 555.84 g/mol. Its IUPAC name is tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate
PubChem CID173225233
Molecular FormulaC35H45NO3Si
Molecular Weight555.84 g/mol
Exact Mass555.32
IUPAC Nametert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@]1(CO[SiH](c2ccccc2)c2ccccc2)[C@H](C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C35H45NO3Si/c1-8-35(26-38-40(28-20-14-10-15-21-28)29-22-16-11-17-23-29)31(33(2,3)4)24-30(32(37)39-34(5,6)7)36(35)25-27-18-12-9-13-19-27/h8-23,30-31,40H,1,24-26H2,2-7H3/t30-,31+,35+/m1/s1
InChIKeyRRMHDANBEBLXBB-ZODNTCIQSA-N
XLogP5.74
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 ≤ 55.74
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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Related Compounds

2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
CID 57218901
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 11415866
tert-butyl (2R,4R,5S)-4-(acetyloxymethyl)-1-benzyl-5-ethenylpyrrolidine-2-carboxylate
CID 12042087
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
CID 173161734
tert-butyl (3R,5S)-5-tert-butyl-3-(diphenylsilyloxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 173256595
tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
CID 90987722
tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 11056641
tert-butyl (3S,6S,8aR)-6-(benzylamino)-5-oxo-6-prop-2-enyl-1,2,3,7,8,8a-hexahydroindolizine-3-carboxylate
CID 134970466
tert-butyl (4S,5S)-3-benzyl-2-oxo-5-prop-1-en-2-yl-1,3-oxazolidine-4-carboxylate
CID 11652623
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate (CID 173225233) is tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate is C=C[C@]1(CO[SiH](c2ccccc2)c2ccccc2)[C@H](C(C)(C)C)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is RRMHDANBEBLXBB-ZODNTCIQSA-N. The full InChI is InChI=1S/C35H45NO3Si/c1-8-35(26-38-40(28-20-14-10-15-21-28)29-22-16-11-17-23-29)31(33(2,3)4)24-30(32(37)39-34(5,6)7)36(35)25-27-18-12-9-13-19-27/h8-23,30-31,40H,1,24-26H2,2-7H3/t30-,31+,35+/m1/s1.
What are the key properties of tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate?
tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 555.84 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 173225233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).