tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate

C20H37NO5Si — CID 134970492

IUPACtert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO5Si/c1-10-24-17(22)13-15-11-12-16(14-25-27(8,9)20(5,6)7)21(15)18(23)26-19(2,3)4/h13,16H,10-12,14H2,1-9H3/b15-13+/t16-/m0/s1
InChIKeySFTDVCYPQRXMLQ-MDJJKAFGSA-N
MW399.60 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate

tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (PubChem CID 134970492) has the molecular formula C20H37NO5Si and a molecular weight of 399.60 g/mol. Its IUPAC name is tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
PubChem CID134970492
Molecular FormulaC20H37NO5Si
Molecular Weight399.60 g/mol
Exact Mass399.24
IUPAC Nametert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)/C=C1\CC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H37NO5Si/c1-10-24-17(22)13-15-11-12-16(14-25-27(8,9)20(5,6)7)21(15)18(23)26-19(2,3)4/h13,16H,10-12,14H2,1-9H3/b15-13+/t16-/m0/s1
InChIKeySFTDVCYPQRXMLQ-MDJJKAFGSA-N
XLogP4.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
ethyl 2-[(3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclopentylidene]acetate
CID 67216895
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxypyrrolidine-1-carboxylate
CID 67633255
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepiperidine-1-carboxylate
CID 66733909
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(113C)methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 10947872
tert-butyl (1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 101491824
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
CID 89281797
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyrrole-1-carboxylate
CID 10852705
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 (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-cyanopyrrolidine-1-carboxylate
CID 132515167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (CID 134970492) is tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is CCOC(=O)/C=C1\CC[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The InChIKey is SFTDVCYPQRXMLQ-MDJJKAFGSA-N. The full InChI is InChI=1S/C20H37NO5Si/c1-10-24-17(22)13-15-11-12-16(14-25-27(8,9)20(5,6)7)21(15)18(23)26-19(2,3)4/h13,16H,10-12,14H2,1-9H3/b15-13+/t16-/m0/s1.
What are the key properties of tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate has a molecular weight of 399.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 134970492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).