tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate

C21H33NO2Si — CID 154720231

IUPACtert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C/[C@@H](C1CCN(C(=O)OC(C)(C)C)C1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H33NO2Si/c1-7-11-19(25(5,6)18-12-9-8-10-13-18)17-14-15-22(16-17)20(23)24-21(2,3)4/h7-13,17,19H,14-16H2,1-6H3/b11-7+/t17?,19-/m0/s1
InChIKeyFOTGYZNNOZLGJV-HSMKHBDNSA-N
MW359.59 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate (PubChem CID 154720231) has the molecular formula C21H33NO2Si and a molecular weight of 359.59 g/mol. Its IUPAC name is tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate
PubChem CID154720231
Molecular FormulaC21H33NO2Si
Molecular Weight359.59 g/mol
Exact Mass359.23
IUPAC Nametert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate
SMILESC/C=C/[C@@H](C1CCN(C(=O)OC(C)(C)C)C1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C21H33NO2Si/c1-7-11-19(25(5,6)18-12-9-8-10-13-18)17-14-15-22(16-17)20(23)24-21(2,3)4/h7-13,17,19H,14-16H2,1-6H3/b11-7+/t17?,19-/m0/s1
InChIKeyFOTGYZNNOZLGJV-HSMKHBDNSA-N
XLogP4.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 83855752
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
tert-butyl 3-[(E)-1-hydroxyhex-4-enyl]pyrrolidine-1-carboxylate
CID 146430695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate (CID 154720231) is tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate is C/C=C/[C@@H](C1CCN(C(=O)OC(C)(C)C)C1)[Si](C)(C)c1ccccc1.
What is the InChIKey of tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate?
The InChIKey is FOTGYZNNOZLGJV-HSMKHBDNSA-N. The full InChI is InChI=1S/C21H33NO2Si/c1-7-11-19(25(5,6)18-12-9-8-10-13-18)17-14-15-22(16-17)20(23)24-21(2,3)4/h7-13,17,19H,14-16H2,1-6H3/b11-7+/t17?,19-/m0/s1.
What are the key properties of tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate has a molecular weight of 359.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E,1S)-1-[dimethyl(phenyl)silyl]but-2-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154720231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).