tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate

C21H37NO5Si — CID 10949656

IUPACtert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO5Si/c1-10-25-18(23)14-13-17(27-28(8,9)21(5,6)7)16-12-11-15-22(16)19(24)26-20(2,3)4/h16-17H,10-12,15H2,1-9H3/t16-,17-/m0/s1
InChIKeyQERXWNBHFQEOOK-IRXDYDNUSA-N
MW411.62 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate (PubChem CID 10949656) has the molecular formula C21H37NO5Si and a molecular weight of 411.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
PubChem CID10949656
Molecular FormulaC21H37NO5Si
Molecular Weight411.62 g/mol
Exact Mass411.24
IUPAC Nametert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H37NO5Si/c1-10-25-18(23)14-13-17(27-28(8,9)21(5,6)7)16-12-11-15-22(16)19(24)26-20(2,3)4/h16-17H,10-12,15H2,1-9H3/t16-,17-/m0/s1
InChIKeyQERXWNBHFQEOOK-IRXDYDNUSA-N
XLogP4.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate (CID 10949656) is tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate is CCOC(=O)C#C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
The InChIKey is QERXWNBHFQEOOK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H37NO5Si/c1-10-25-18(23)14-13-17(27-28(8,9)21(5,6)7)16-12-11-15-22(16)19(24)26-20(2,3)4/h16-17H,10-12,15H2,1-9H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate has a molecular weight of 411.62 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-ynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10949656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).