ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

C20H39NO5Si — CID 102027970

IUPACditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO5Si/c1-18(2,3)24-16(22)15-12-14(26-27(10,11)20(7,8)9)13-21(15)17(23)25-19(4,5)6/h14-15H,12-13H2,1-11H3/t14-,15+/m1/s1
InChIKeyWSMWHEYOJCXTFD-CABCVRRESA-N
MW401.62 g/mol
LogP4.73
Rot. Bonds3

About ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 102027970) has the molecular formula C20H39NO5Si and a molecular weight of 401.62 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID102027970
Molecular FormulaC20H39NO5Si
Molecular Weight401.62 g/mol
Exact Mass401.26
IUPAC Nameditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H39NO5Si/c1-18(2,3)24-16(22)15-12-14(26-27(10,11)20(7,8)9)13-21(15)17(23)25-19(4,5)6/h14-15H,12-13H2,1-11H3/t14-,15+/m1/s1
InChIKeyWSMWHEYOJCXTFD-CABCVRRESA-N
XLogP4.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.73
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

(2S,4R)-1-((tert-butoxy)carbonyl)-4-ethoxypyrrolidine-2-carboxylic acid
CID 15222301
tert-Butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-formylpyrrolidine-1-carboxylate
CID 10969557
(2S)-2-[[tert-Butyldimethylsilyloxy]methyl]-4-oxo-1-pyrrolidinecarboxylic Acid tert-Butyl Ester
CID 11099551
(2S,4R)-1-tert-butyl 2-methyl 4-(tert-butyldimethylsilyloxy)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793755
ditert-butyl (2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylate
CID 11973976
(2S,3S)-3-(tert-Butyl-dimethyl-silanyloxy)-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 21636779
1,1-Dimethylethyl (2S,4S)-4-(((1,1-dimethylethyl)dimethylsilyl)oxy)-2-formyl-1-pyrrolidinecarboxylate
CID 57754007
1-t-Butyl 2-methyl(2s,4r)-4-(prop-2-yn-1-yloxy)pyrrolidine-1,2-dicarboxylate
CID 59287239
1-Tert-butyl 2-methyl 4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylate
CID 72330453
1-tert-butyl 2-methyl (2S)-4-[[(tert-butyldimethylsilyl)oxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 131748987
Pro, N-isoBOC TBDMS
CID 529369
ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 25138495

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate (CID 102027970) is ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is WSMWHEYOJCXTFD-CABCVRRESA-N. The full InChI is InChI=1S/C20H39NO5Si/c1-18(2,3)24-16(22)15-12-14(26-27(10,11)20(7,8)9)13-21(15)17(23)25-19(4,5)6/h14-15H,12-13H2,1-11H3/t14-,15+/m1/s1.
What are the key properties of ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 401.62 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102027970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).