(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one

C19H30BrNO2Si — CID 10319470

IUPAC(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C19H30BrNO2Si/c1-19(2,3)24(4,5)23-17-11-12-18(22)21(16(17)13-20)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyCRZAYFOHLKZLOT-SJORKVTESA-N
MW412.44 g/mol
LogP4.96
Rot. Bonds5

About (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one

(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one (PubChem CID 10319470) has the molecular formula C19H30BrNO2Si and a molecular weight of 412.44 g/mol. Its IUPAC name is (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one.

Molecular Properties

Compound Name(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
PubChem CID10319470
Molecular FormulaC19H30BrNO2Si
Molecular Weight412.44 g/mol
Exact Mass411.12
IUPAC Name(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1CBr
InChIInChI=1S/C19H30BrNO2Si/c1-19(2,3)24(4,5)23-17-11-12-18(22)21(16(17)13-20)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1
InChIKeyCRZAYFOHLKZLOT-SJORKVTESA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(r)-1-[2-[(t-Butyldimethylsilyl) oxy]-1-phenylethyl]piperidin-2-one
CID 129774221
(2S)-2-[(2S,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxopiperidin-2-yl]-2-triethylsilyloxyacetaldehyde
CID 135012518
1-[1-Benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]pyrrolidin-2-one
CID 68499983
1-[(3S,4R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-4-yl]pyrrolidin-2-one
CID 68499984
(+/-) cis-1-[3-{[(1,1-Dimethylethyl)(dimethyl)silyl]oxy}-1-(phenylmethyl)-4-piperidinyl]-2-pyrrolidinone
CID 68499985
1-Benzyl-5-butoxy-6-(butoxymethyl)piperidin-2-one
CID 132108618
(R)-1-Benzyl-6-(((tert-butyldimethylsilyl)oxy)methyl)piperidin-2-one
CID 162391388
1-Benzyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-2-one
CID 173886558
(5S,6R)-1-benzyl-5-hydroxy-6-methylpiperidin-2-one
CID 10013695
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)piperidin-2-one
CID 10337911
(5S,6S)-1-benzyl-5-hydroxy-6-methylpiperidin-2-one
CID 11172025
(6R)-1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-methylpiperidin-2-one
CID 15923317

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The IUPAC name of (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one (CID 10319470) is (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one.
What is the SMILES notation for (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The canonical SMILES for (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC(=O)N(Cc2ccccc2)[C@@H]1CBr.
What is the InChIKey of (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
The InChIKey is CRZAYFOHLKZLOT-SJORKVTESA-N. The full InChI is InChI=1S/C19H30BrNO2Si/c1-19(2,3)24(4,5)23-17-11-12-18(22)21(16(17)13-20)14-15-9-7-6-8-10-15/h6-10,16-17H,11-14H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one?
(5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one has a molecular weight of 412.44 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-1-benzyl-6-(bromomethyl)-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one is sourced from PubChem (CID 10319470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).