tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate

C16H31NO4Si — CID 16732142

IUPACtert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O
InChIInChI=1S/C16H31NO4Si/c1-15(2,3)20-14(19)17-10-9-13(12(17)11-18)21-22(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t12-,13-/m1/s1
InChIKeyKAPDAIYAVGIGQG-CHWSQXEVSA-N
MW329.51 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate (PubChem CID 16732142) has the molecular formula C16H31NO4Si and a molecular weight of 329.51 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
PubChem CID16732142
Molecular FormulaC16H31NO4Si
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Nametert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O
InChIInChI=1S/C16H31NO4Si/c1-15(2,3)20-14(19)17-10-9-13(12(17)11-18)21-22(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t12-,13-/m1/s1
InChIKeyKAPDAIYAVGIGQG-CHWSQXEVSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54215964
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 178119932
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-2-[(4S)-2-oxo-1,3-oxazolidin-4-yl]ethenyl]pyrrolidine-1-carboxylate
CID 10835514
tert-butyl (2S,3R)-2-(tert-butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 22872710
1-O-tert-butyl 2-O-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 159074162
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 153284032
tert-butyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-formylpyrrolidine-1-carboxylate
CID 87184709
ditert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxypiperidine-1,2-dicarboxylate
CID 101367108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate (CID 16732142) is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C=O.
What is the InChIKey of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate?
The InChIKey is KAPDAIYAVGIGQG-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H31NO4Si/c1-15(2,3)20-14(19)17-10-9-13(12(17)11-18)21-22(7,8)16(4,5)6/h11-13H,9-10H2,1-8H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate has a molecular weight of 329.51 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 16732142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).