benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate

C22H33NO5Si — CID 23231497

IUPACbenzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(=O)OC[C@H]1[C@H]2C[C@H]([C@H]2O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-15(24)26-14-19-17-12-18(20(17)28-29(5,6)22(2,3)4)23(19)21(25)27-13-16-10-8-7-9-11-16/h7-11,17-20H,12-14H2,1-6H3/t17-,18-,19+,20+/m1/s1
InChIKeyIRGIVUOGRGARQL-ZRNYENFQSA-N
MW419.59 g/mol
LogP4.35
Rot. Bonds6

About benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 23231497) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID23231497
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Namebenzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(=O)OC[C@H]1[C@H]2C[C@H]([C@H]2O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5Si/c1-15(24)26-14-19-17-12-18(20(17)28-29(5,6)22(2,3)4)23(19)21(25)27-13-16-10-8-7-9-11-16/h7-11,17-20H,12-14H2,1-6H3/t17-,18-,19+,20+/m1/s1
InChIKeyIRGIVUOGRGARQL-ZRNYENFQSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,6R,7S,8S)-2-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-7-phenylmethoxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 23247563
[(2R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-phenylmethoxyaziridin-2-yl]methyl acetate
CID 101002260
benzyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyl-6-(2-oxopropyl)piperidine-1-carboxylate
CID 10984600
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
1-O-benzyl 2-O-methyl (2S,3aS,6R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 11224661
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
1-O-benzyl 2-O-methyl (2S,7R,9R)-9-acetyloxy-7-[tert-butyl(dimethyl)silyl]oxy-4-oxoazonane-1,2-dicarboxylate
CID 10839731
[(2S,3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methyl acetate
CID 78324354
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(5S)-2-tert-butyl-1,2-oxazolidin-5-yl]pyrrolidine-1-carboxylate
CID 139743870

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 23231497) is benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(=O)OC[C@H]1[C@H]2C[C@H]([C@H]2O[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is IRGIVUOGRGARQL-ZRNYENFQSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-15(24)26-14-19-17-12-18(20(17)28-29(5,6)22(2,3)4)23(19)21(25)27-13-16-10-8-7-9-11-16/h7-11,17-20H,12-14H2,1-6H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3R,4R,5S)-3-(acetyloxymethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 23231497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).