(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one

C25H43NO3Si2 — CID 11719572

IUPAC(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H43NO3Si2/c1-24(2,3)30(7,8)28-21-19-16-20(22(21)29-31(9,10)25(4,5)6)26(23(19)27)17-18-14-12-11-13-15-18/h11-15,19-22H,16-17H2,1-10H3/t19-,20+,21-,22-/m0/s1
InChIKeyMCDOIUQHFZKUPJ-LRSLUSHPSA-N
MW461.80 g/mol
LogP6.20
Rot. Bonds6

About (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one

(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 11719572) has the molecular formula C25H43NO3Si2 and a molecular weight of 461.80 g/mol. Its IUPAC name is (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID11719572
Molecular FormulaC25H43NO3Si2
Molecular Weight461.80 g/mol
Exact Mass461.28
IUPAC Name(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1
InChIInChI=1S/C25H43NO3Si2/c1-24(2,3)30(7,8)28-21-19-16-20(22(21)29-31(9,10)25(4,5)6)26(23(19)27)17-18-14-12-11-13-15-18/h11-15,19-22H,16-17H2,1-10H3/t19-,20+,21-,22-/m0/s1
InChIKeyMCDOIUQHFZKUPJ-LRSLUSHPSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
CID 101036633
(3S,5R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)pyrrolidin-2-one
CID 11371081
(3S,4S)-1-benzyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-2,5-dione
CID 11102405
(5S,6R)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)piperidin-2-one
CID 10337911
(1S)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-[(4-methoxyphenyl)methyl]-4-phenyl-3-triethylsilyloxy-6-azabicyclo[3.2.1]octan-7-one
CID 135012203
(1R,3R,7R,9R)-5-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3-chloro-5-azabicyclo[7.1.0]decan-4-one
CID 11315782
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
[(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
(1S,6R)-7-benzyl-7-azabicyclo[4.2.0]octan-8-one
CID 14190975
(3R,4R)-1-benzyl-4-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3-hydroxyazetidin-2-one
CID 10992980
(2R,4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylic acid
CID 175140102

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one (CID 11719572) is (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C(=O)N2Cc1ccccc1.
What is the InChIKey of (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is MCDOIUQHFZKUPJ-LRSLUSHPSA-N. The full InChI is InChI=1S/C25H43NO3Si2/c1-24(2,3)30(7,8)28-21-19-16-20(22(21)29-31(9,10)25(4,5)6)26(23(19)27)17-18-14-12-11-13-15-18/h11-15,19-22H,16-17H2,1-10H3/t19-,20+,21-,22-/m0/s1.
What are the key properties of (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one?
(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 461.80 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 11719572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).