(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C21H33NO2Si — CID 10383870

IUPAC(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C2
InChIInChI=1S/C21H33NO2Si/c1-21(2,3)25(5,6)24-20(15-10-8-7-9-11-15)19-17-13-12-16(22(17)4)14-18(19)23/h7-11,16-17,19-20H,12-14H2,1-6H3/t16-,17+,19+,20-/m1/s1
InChIKeyPNGYVOHXKOMNFQ-LCLWPZTBSA-N
MW359.59 g/mol
LogP4.80
Rot. Bonds4

About (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 10383870) has the molecular formula C21H33NO2Si and a molecular weight of 359.59 g/mol. Its IUPAC name is (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID10383870
Molecular FormulaC21H33NO2Si
Molecular Weight359.59 g/mol
Exact Mass359.23
IUPAC Name(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCN1[C@@H]2CC[C@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C2
InChIInChI=1S/C21H33NO2Si/c1-21(2,3)25(5,6)24-20(15-10-8-7-9-11-15)19-17-13-12-16(22(17)4)14-18(19)23/h7-11,16-17,19-20H,12-14H2,1-6H3/t16-,17+,19+,20-/m1/s1
InChIKeyPNGYVOHXKOMNFQ-LCLWPZTBSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 54.80
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

(S)-8-Methyl-3-(1-phenyl-propoxy)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44348881
Methyl 8-methyl-3-(1-phenylpropoxy)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 49824112
Atropine TMS derivative
CID 580037
Benzoylecgonine, TBDMS derivative
CID 91697912
2-(alpha-Hydroxybenzyl)-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 10800400
(1S,2R,5R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11010221
(2R)-2-[(S)-hydroxy(phenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 138974146
1-Butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 162415172
(1R,2S,5S)-2-[(S)-(3-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11230820
(1R,2S,5S)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 11391392
(1S,2R,5R)-2-[(S)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 102342114
(1S,2R,5R)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 102342115

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 10383870) is (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CN1[C@@H]2CC[C@H]1[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1)C(=O)C2.
What is the InChIKey of (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is PNGYVOHXKOMNFQ-LCLWPZTBSA-N. The full InChI is InChI=1S/C21H33NO2Si/c1-21(2,3)25(5,6)24-20(15-10-8-7-9-11-15)19-17-13-12-16(22(17)4)14-18(19)23/h7-11,16-17,19-20H,12-14H2,1-6H3/t16-,17+,19+,20-/m1/s1.
What are the key properties of (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 359.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 10383870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).