tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate

C23H45NO5Si — CID 90883267

IUPACtert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO5Si/c1-15(2)12-19(26)20-17(14-28-30(10,11)23(7,8)9)13-18(16(3)25)24(20)21(27)29-22(4,5)6/h15,17-20,26H,12-14H2,1-11H3/t17-,18+,19?,20-/m0/s1
InChIKeyLZMRIAUEIZUVTP-XNMUZJSGSA-N
MW443.70 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate (PubChem CID 90883267) has the molecular formula C23H45NO5Si and a molecular weight of 443.70 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
PubChem CID90883267
Molecular FormulaC23H45NO5Si
Molecular Weight443.70 g/mol
Exact Mass443.31
IUPAC Nametert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate
SMILESCC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CC(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO5Si/c1-15(2)12-19(26)20-17(14-28-30(10,11)23(7,8)9)13-18(16(3)25)24(20)21(27)29-22(4,5)6/h15,17-20,26H,12-14H2,1-11H3/t17-,18+,19?,20-/m0/s1
InChIKeyLZMRIAUEIZUVTP-XNMUZJSGSA-N
XLogP5.00
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.70
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[(1R,2R)-1-hydroxy-2,4-dimethyl-3-oxo-4-trimethylsilyloxypentyl]pyrrolidine-1-carboxylate
CID 11003600
(2s,4r)-1-N-(t-butoxycarbonyl)-4-(3-(t-butyldimethylsilyloxy)propyl)pyrrolidine-2-carboxylic
CID 132427119
(2R)-6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyheptyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-1-azaspiro[4.5]decane-2-carboxylic acid
CID 134852792
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,2-dihydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 11225292
ditert-butyl (2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methylbutanoyl)pyrrolidine-1,2-dicarboxylate
CID 11237354
4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 18657897
3-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
CID 18657926
3-[[4-[Tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-4-ethoxy-4-oxobutanoic acid
CID 19918182
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-3-methyl-4-oxobutyl)pyrrolidine-1-carboxylate
CID 22864765
3-[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]propanoic acid
CID 22882400
(2R)-2-[[(4S,5S)-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-3-methylbutanoic acid
CID 22882401
Ditert-butyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(3-methylbutanoyl)pyrrolidine-1,2-dicarboxylate
CID 53644922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate (CID 90883267) is tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate is CC(=O)[C@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H](C(O)CC(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
The InChIKey is LZMRIAUEIZUVTP-XNMUZJSGSA-N. The full InChI is InChI=1S/C23H45NO5Si/c1-15(2)12-19(26)20-17(14-28-30(10,11)23(7,8)9)13-18(16(3)25)24(20)21(27)29-22(4,5)6/h15,17-20,26H,12-14H2,1-11H3/t17-,18+,19?,20-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate has a molecular weight of 443.70 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R)-5-acetyl-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxy-3-methylbutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90883267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).