tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate

C24H41NO3Si — CID 58303355

IUPACtert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H41NO3Si/c1-23(2,3)27-22(26)15-20-14-21(28-29(7,8)24(4,5)6)18-25(17-20)16-19-12-10-9-11-13-19/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m0/s1
InChIKeyRNQHLGYTZWFRQZ-LEWJYISDSA-N
MW419.68 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate

tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate (PubChem CID 58303355) has the molecular formula C24H41NO3Si and a molecular weight of 419.68 g/mol. Its IUPAC name is tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
PubChem CID58303355
Molecular FormulaC24H41NO3Si
Molecular Weight419.68 g/mol
Exact Mass419.29
IUPAC Nametert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1
InChIInChI=1S/C24H41NO3Si/c1-23(2,3)27-22(26)15-20-14-21(28-29(7,8)24(4,5)6)18-25(17-20)16-19-12-10-9-11-13-19/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m0/s1
InChIKeyRNQHLGYTZWFRQZ-LEWJYISDSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102
1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 67033582
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
(1-benzyl-5-methylpyrrolidin-3-yl)oxy-tert-butyl-dimethylsilane
CID 152571898
ethyl (2S,4R)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 23248578
benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl 3-(1-benzyl-4-ethylpyrrolidin-3-yl)propanoate
CID 58266905
[4-[[3-[tert-butyl(dimethyl)silyl]oxyazetidin-1-yl]methyl]phenyl]boronic acid
CID 86222815
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate (CID 58303355) is tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate?
The InChIKey is RNQHLGYTZWFRQZ-LEWJYISDSA-N. The full InChI is InChI=1S/C24H41NO3Si/c1-23(2,3)27-22(26)15-20-14-21(28-29(7,8)24(4,5)6)18-25(17-20)16-19-12-10-9-11-13-19/h9-13,20-21H,14-18H2,1-8H3/t20-,21+/m0/s1.
What are the key properties of tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate?
tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate has a molecular weight of 419.68 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,5R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]acetate is sourced from PubChem (CID 58303355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).