tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

C22H40N2O5Si — CID 57038792

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(CC#N)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O5Si/c1-10-27-19(25)13-16(11-12-23)18-14-17(29-30(8,9)22(5,6)7)15-24(18)20(26)28-21(2,3)4/h16-18H,10-11,13-15H2,1-9H3
InChIKeyQBGZINQHLGIUOG-UHFFFAOYSA-N
MW440.66 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 57038792) has the molecular formula C22H40N2O5Si and a molecular weight of 440.66 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID57038792
Molecular FormulaC22H40N2O5Si
Molecular Weight440.66 g/mol
Exact Mass440.27
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(CC#N)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O5Si/c1-10-27-19(25)13-16(11-12-23)18-14-17(29-30(8,9)22(5,6)7)15-24(18)20(26)28-21(2,3)4/h16-18H,10-11,13-15H2,1-9H3
InChIKeyQBGZINQHLGIUOG-UHFFFAOYSA-N
XLogP4.87
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (CID 57038792) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is CCOC(=O)CC(CC#N)C1CC(O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is QBGZINQHLGIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5Si/c1-10-27-19(25)13-16(11-12-23)18-14-17(29-30(8,9)22(5,6)7)15-24(18)20(26)28-21(2,3)4/h16-18H,10-11,13-15H2,1-9H3.
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 440.66 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(1-cyano-4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57038792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).