tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate

C24H36N2O5Si — CID 68850565

IUPACtert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H36N2O5Si/c1-23(2,3)30-22(29)25-15-17(31-32(7,8)24(4,5)6)13-16(25)14-26-20(27)18-11-9-10-12-19(18)21(26)28/h9-12,16-17H,13-15H2,1-8H3/t16-,17+/m1/s1
InChIKeyZQVKPECIJBPJKQ-SJORKVTESA-N
MW460.65 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 68850565) has the molecular formula C24H36N2O5Si and a molecular weight of 460.65 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID68850565
Molecular FormulaC24H36N2O5Si
Molecular Weight460.65 g/mol
Exact Mass460.24
IUPAC Nametert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H36N2O5Si/c1-23(2,3)30-22(29)25-15-17(31-32(7,8)24(4,5)6)13-16(25)14-26-20(27)18-11-9-10-12-19(18)21(26)28/h9-12,16-17H,13-15H2,1-8H3/t16-,17+/m1/s1
InChIKeyZQVKPECIJBPJKQ-SJORKVTESA-N
XLogP4.68
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.65
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(ethylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 155904410
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-nitroethyl)pyrrolidine-1-carboxylate
CID 67891429
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 174257287
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CID 10763827
butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[3-(1,3-dioxoisoindol-2-yl)prop-1-en-2-yl]pyrrolidine-1-carboxylate
CID 67885517
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxy-3-nitropropyl]pyrrolidine-1-carboxylate
CID 10573304
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5R)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743879

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 68850565) is tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZQVKPECIJBPJKQ-SJORKVTESA-N. The full InChI is InChI=1S/C24H36N2O5Si/c1-23(2,3)30-22(29)25-15-17(31-32(7,8)24(4,5)6)13-16(25)14-26-20(27)18-11-9-10-12-19(18)21(26)28/h9-12,16-17H,13-15H2,1-8H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 460.65 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).