tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C19H35NO6Si — CID 22864984

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-12-13(26-27(8,9)19(4,5)6)10-14(20)15(21)11-16(22)24-7/h13-14H,10-12H2,1-9H3/t13-,14+/m1/s1
InChIKeyZSPSFWSWSROTKS-KGLIPLIRSA-N
MW401.58 g/mol
LogP3.52
Rot. Bonds5

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

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 22864984) has the molecular formula C19H35NO6Si and a molecular weight of 401.58 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID22864984
Molecular FormulaC19H35NO6Si
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-12-13(26-27(8,9)19(4,5)6)10-14(20)15(21)11-16(22)24-7/h13-14H,10-12H2,1-9H3/t13-,14+/m1/s1
InChIKeyZSPSFWSWSROTKS-KGLIPLIRSA-N
XLogP3.52
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 22864984) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is COC(=O)CC(=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 tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is ZSPSFWSWSROTKS-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H35NO6Si/c1-18(2,3)25-17(23)20-12-13(26-27(8,9)19(4,5)6)10-14(20)15(21)11-16(22)24-7/h13-14H,10-12H2,1-9H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 401.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22864984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).