tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate

C28H39NO5Si — CID 173161734

IUPACtert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@](CO[SiH](c2ccccc2)c2ccccc2)(C(C)(C)C)C1
InChIInChI=1S/C28H39NO5Si/c1-21(30)33-22-18-28(26(2,3)4,29(19-22)25(31)34-27(5,6)7)20-32-35(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,35H,18-20H2,1-7H3/t22-,28+/m0/s1
InChIKeyBMZNSNJBSFJHNA-RBISFHTESA-N
MW497.71 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 173161734) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID173161734
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Nametert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@](CO[SiH](c2ccccc2)c2ccccc2)(C(C)(C)C)C1
InChIInChI=1S/C28H39NO5Si/c1-21(30)33-22-18-28(26(2,3)4,29(19-22)25(31)34-27(5,6)7)20-32-35(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,35H,18-20H2,1-7H3/t22-,28+/m0/s1
InChIKeyBMZNSNJBSFJHNA-RBISFHTESA-N
XLogP3.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5S)-5-tert-butyl-3-(diphenylsilyloxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 173256595
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate
CID 173225233
tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-3,3-diphenyl-2-(silyloxymethyl)pyrrolidine-1-carboxylate
CID 131726275
tert-butyl (2S,4S)-2-benzyl-2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 155391049
tert-butyl 2,4-bis(diphenylphosphanyl)-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 23176947
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
1-O-tert-butyl 2-O-methyl 2-(phenylmethoxymethyl)-4-trimethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 174039853
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate (CID 173161734) is tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@](CO[SiH](c2ccccc2)c2ccccc2)(C(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is BMZNSNJBSFJHNA-RBISFHTESA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-21(30)33-22-18-28(26(2,3)4,29(19-22)25(31)34-27(5,6)7)20-32-35(23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,22,35H,18-20H2,1-7H3/t22-,28+/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 497.71 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-acetyloxy-2-tert-butyl-2-(diphenylsilyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 173161734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).