benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H31NO4Si — CID 71613177

IUPACbenzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2CC(=O)[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-17-11-16-12-19(23)18(13-17)22(16)20(24)25-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyYTUBOCBPXXRTBO-OKZBNKHCSA-N
MW389.57 g/mol
LogP4.52
Rot. Bonds4

About benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71613177) has the molecular formula C21H31NO4Si and a molecular weight of 389.57 g/mol. Its IUPAC name is benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID71613177
Molecular FormulaC21H31NO4Si
Molecular Weight389.57 g/mol
Exact Mass389.20
IUPAC Namebenzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2CC(=O)[C@@H](C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-17-11-16-12-19(23)18(13-17)22(16)20(24)25-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+/m0/s1
InChIKeyYTUBOCBPXXRTBO-OKZBNKHCSA-N
XLogP4.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Oxo-8-aza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 14682535
benzyl (1S,5R)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10890604
benzyl (2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate
CID 45103067
1-Bromo-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 132918948
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-3-methylpyrrolidine-1-carboxylate
CID 135013941
1-Butyl-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-phenylmethoxy-8-azabicyclo[3.2.1]octan-3-one
CID 162415172
Benzyl 2-fluoro-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 130054428
trans-1-benzyloxycarbonyl-4-t-butyldimethylsilyloxy-L-proline methyl ester
CID 10069170
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 10642481
1-O-benzyl 2-O-methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1,2-dicarboxylate
CID 10786762
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 10787572
Benzyl 2-(2-ethoxy-2-oxoethyl)-3-oxopyrrolidine-1-carboxylate
CID 11001233

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71613177) is benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2CC(=O)[C@@H](C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YTUBOCBPXXRTBO-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H31NO4Si/c1-21(2,3)27(4,5)26-17-11-16-12-19(23)18(13-17)22(16)20(24)25-14-15-9-7-6-8-10-15/h6-10,16-18H,11-14H2,1-5H3/t16-,17-,18+/m0/s1.
What are the key properties of benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.57 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71613177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).