[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate

C25H39NO5Si — CID 10623899

IUPAC[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-17(23(27)29-5)30-24(28)19-15-21-22(31-32(6,7)25(2,3)4)14-13-20(19)26(21)16-18-11-9-8-10-12-18/h8-12,17,19-22H,13-16H2,1-7H3/t17-,19-,20+,21+,22-/m0/s1
InChIKeyFEPUPKKHAJANFL-RXZUFOQRSA-N
MW461.68 g/mol
LogP4.53
Rot. Bonds7

About [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate

[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 10623899) has the molecular formula C25H39NO5Si and a molecular weight of 461.68 g/mol. Its IUPAC name is [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate
PubChem CID10623899
Molecular FormulaC25H39NO5Si
Molecular Weight461.68 g/mol
Exact Mass461.26
IUPAC Name[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate
SMILESCOC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1N2Cc1ccccc1
InChIInChI=1S/C25H39NO5Si/c1-17(23(27)29-5)30-24(28)19-15-21-22(31-32(6,7)25(2,3)4)14-13-20(19)26(21)16-18-11-9-8-10-12-18/h8-12,17,19-22H,13-16H2,1-7H3/t17-,19-,20+,21+,22-/m0/s1
InChIKeyFEPUPKKHAJANFL-RXZUFOQRSA-N
XLogP4.53
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

1-fluorobutyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2-fluoropentyl)pyrrolidine-2-carboxylate
CID 173233581
tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-2-carboxylate
CID 69871181
[8-Benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 131741605
2-[8-Benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 131741606
tert-butyl (2R,4R,5R)-5-(2-acetylpentyl)-1-benzyl-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 173270727
2-[(1S,3R,5R)-8-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 175176665
methyl (2R,3S,4R,5R)-2-[(1S)-1,2-dimethoxy-2-oxoethyl]-3-[dimethyl(phenyl)silyl]-4-methyl-5-phenylpyrrolidine-1-carboxylate
CID 10389306
methyl (1R,2R,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 10495707
methyl (1R,2R,5R,6S)-8-benzyl-2-hydroxy-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 10540354
methyl (1R,2S,5R,6S)-2-acetyloxy-8-benzyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 10543519
methyl (1R,2S,3S,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10549175
methyl (1R,2S,3R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10549176

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate (CID 10623899) is [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate is COC(=O)[C@H](C)OC(=O)[C@H]1C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]1N2Cc1ccccc1.
What is the InChIKey of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is FEPUPKKHAJANFL-RXZUFOQRSA-N. The full InChI is InChI=1S/C25H39NO5Si/c1-17(23(27)29-5)30-24(28)19-15-21-22(31-32(6,7)25(2,3)4)14-13-20(19)26(21)16-18-11-9-8-10-12-18/h8-12,17,19-22H,13-16H2,1-7H3/t17-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate?
[(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 461.68 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methoxy-1-oxopropan-2-yl] (1R,2S,5R,6S)-8-benzyl-2-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 10623899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).