tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate

C21H39NO5Si — CID 173364540

IUPACtert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C=CC[C@]1(O[SiH3])N(C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)C1(C)C
InChIInChI=1S/C21H39NO5Si/c1-10-25-16(23)12-11-13-21(27-28)20(8,9)15(18(2,3)4)14-22(21)17(24)26-19(5,6)7/h11-12,15H,10,13-14H2,1-9,28H3/t15-,21-/m1/s1
InChIKeyUYLMXURTEKEGRC-QVKFZJNVSA-N
MW413.63 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate (PubChem CID 173364540) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
PubChem CID173364540
Molecular FormulaC21H39NO5Si
Molecular Weight413.63 g/mol
Exact Mass413.26
IUPAC Nametert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C=CC[C@]1(O[SiH3])N(C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)C1(C)C
InChIInChI=1S/C21H39NO5Si/c1-10-25-16(23)12-11-13-21(27-28)20(8,9)15(18(2,3)4)14-22(21)17(24)26-19(5,6)7/h11-12,15H,10,13-14H2,1-9,28H3/t15-,21-/m1/s1
InChIKeyUYLMXURTEKEGRC-QVKFZJNVSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 53.43
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

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tert-butyl (2S)-2-[(E)-5-ethoxy-5-oxopent-3-enyl]-4,4-difluoropyrrolidine-1-carboxylate
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tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
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tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
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ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
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tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
tert-butyl (2S,4R)-2-(aminomethyl)-4-tert-butyl-2-dimethylsilyloxypyrrolidine-1-carboxylate
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1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
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ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate (CID 173364540) is tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate is CCOC(=O)C=CC[C@]1(O[SiH3])N(C(=O)OC(C)(C)C)C[C@H](C(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
The InChIKey is UYLMXURTEKEGRC-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-10-25-16(23)12-11-13-21(27-28)20(8,9)15(18(2,3)4)14-22(21)17(24)26-19(5,6)7/h11-12,15H,10,13-14H2,1-9,28H3/t15-,21-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-tert-butyl-2-(4-ethoxy-4-oxobut-2-enyl)-3,3-dimethyl-2-silyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 173364540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).