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

C20H31NO3Si — CID 101036633

IUPAC(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(5,6)24-17-15-12-16(18(17)23-4)21(19(15)22)13-14-10-8-7-9-11-14/h7-11,15-18H,12-13H2,1-6H3/t15-,16+,17+,18-/m1/s1
InChIKeyVWBVVADAUIAGKA-VSZNYVQBSA-N
MW361.56 g/mol
LogP3.82
Rot. Bonds5

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

(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 101036633) has the molecular formula C20H31NO3Si and a molecular weight of 361.56 g/mol. Its IUPAC name is (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID101036633
Molecular FormulaC20H31NO3Si
Molecular Weight361.56 g/mol
Exact Mass361.21
IUPAC Name(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one
SMILESCO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H31NO3Si/c1-20(2,3)25(5,6)24-17-15-12-16(18(17)23-4)21(19(15)22)13-14-10-8-7-9-11-14/h7-11,15-18H,12-13H2,1-6H3/t15-,16+,17+,18-/m1/s1
InChIKeyVWBVVADAUIAGKA-VSZNYVQBSA-N
XLogP3.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,4S,5S,6S)-2-benzyl-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-azabicyclo[2.2.1]heptan-3-one
CID 11719572
(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
[(3R,5R)-1-benzyl-5-methylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 139674628
[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]oxy-tert-butyl-dimethylsilane
CID 102324960
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one (CID 101036633) is (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one is CO[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is VWBVVADAUIAGKA-VSZNYVQBSA-N. The full InChI is InChI=1S/C20H31NO3Si/c1-20(2,3)25(5,6)24-17-15-12-16(18(17)23-4)21(19(15)22)13-14-10-8-7-9-11-14/h7-11,15-18H,12-13H2,1-6H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 361.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6R)-2-benzyl-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 101036633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).