tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate

C27H43NO4Si — CID 139193373

IUPACtert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CC(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO4Si/c1-10-14-22-24(32-33(8,9)27(5,6)7)18-17-21(28(22)25(30)31-26(2,3)4)19-23(29)20-15-12-11-13-16-20/h10-13,15-16,21-22,24H,1,14,17-19H2,2-9H3/t21-,22-,24-/m1/s1
InChIKeyXTOSAIWDETYLKC-CQOQZXRMSA-N
MW473.73 g/mol
LogP6.99
Rot. Bonds7

About tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate

tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 139193373) has the molecular formula C27H43NO4Si and a molecular weight of 473.73 g/mol. Its IUPAC name is tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate
PubChem CID139193373
Molecular FormulaC27H43NO4Si
Molecular Weight473.73 g/mol
Exact Mass473.30
IUPAC Nametert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CC(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H43NO4Si/c1-10-14-22-24(32-33(8,9)27(5,6)7)18-17-21(28(22)25(30)31-26(2,3)4)19-23(29)20-15-12-11-13-16-20/h10-13,15-16,21-22,24H,1,14,17-19H2,2-9H3/t21-,22-,24-/m1/s1
InChIKeyXTOSAIWDETYLKC-CQOQZXRMSA-N
XLogP6.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-formylphenyl)pyrrolidine-1-carboxylate
CID 10644997
tert-butyl (2S)-2-phenacylpiperidine-1-carboxylate
CID 15637731
tert-butyl(2R)-2-benzoylmorpholine-4-carboxylate
CID 68598384
Tert-butyl 3-[(3-acetylphenyl)-difluoromethyl]morpholine-4-carboxylate
CID 155687500
tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate
CID 175910156
tert-butyl N-[(1S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-9-oxo-1,9-diphenylnon-7-en-3-yl]-N-methylcarbamate
CID 135010771
Tert-butyl 2-phenacylmorpholine-4-carboxylate
CID 139254019
(3r,5s)-t-Butyl 3-((t-butyldiphenylsilyl)oxy)-5-(((r)-4-methyl-6-oxocyclohex-1-en-1-yl)methyl)piperidine-1-carboxylate
CID 153639215
Tert-butyl 3-[2-(4-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855137
Tert-butyl 3-[2-(3-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855147
Tert-butyl 3-[2-(2-fluorophenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855150
Tert-butyl 3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]morpholine-4-carboxylate
CID 113461814

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate (CID 139193373) is tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)CC[C@H](CC(=O)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is XTOSAIWDETYLKC-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H43NO4Si/c1-10-14-22-24(32-33(8,9)27(5,6)7)18-17-21(28(22)25(30)31-26(2,3)4)19-23(29)20-15-12-11-13-16-20/h10-13,15-16,21-22,24H,1,14,17-19H2,2-9H3/t21-,22-,24-/m1/s1.
What are the key properties of tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 473.73 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-phenacyl-2-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 139193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).