benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H29NO6Si — CID 11101847

IUPACbenzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(=O)O[C@H]12
InChIInChI=1S/C21H29NO6Si/c1-13(28-29(5,6)21(2,3)4)15-17(23)22-16(20(25)27-18(15)22)19(24)26-12-14-10-8-7-9-11-14/h7-11,13,15-16,18H,12H2,1-6H3/t13-,15+,16+,18-/m1/s1
InChIKeyRVEAILNIQCVGGJ-GRZALLJUSA-N
MW419.55 g/mol
LogP2.85
Rot. Bonds6

About benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11101847) has the molecular formula C21H29NO6Si and a molecular weight of 419.55 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11101847
Molecular FormulaC21H29NO6Si
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Namebenzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(=O)O[C@H]12
InChIInChI=1S/C21H29NO6Si/c1-13(28-29(5,6)21(2,3)4)15-17(23)22-16(20(25)27-18(15)22)19(24)26-12-14-10-8-7-9-11-14/h7-11,13,15-16,18H,12H2,1-6H3/t13-,15+,16+,18-/m1/s1
InChIKeyRVEAILNIQCVGGJ-GRZALLJUSA-N
XLogP2.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

US9120808, Example 46
CID 70663093
[(S)-2-Methyl-1-((5R,6S)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-propyl]-carbamic acid benzyl ester
CID 44342776
US9120808, Example 59
CID 70663046
US9120808, Example 2
CID 88879666
US9120808, Example 1
CID 118987468
US9120808, Example 4
CID 118987470
US9120808, Example 10
CID 118987473
US9120808, Example 24
CID 118987477
US9120808, Example 38a
CID 70663152
US9120808, Example 11
CID 118343670
US9120808, Example 3
CID 118987469
benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10956319

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11101847) is benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(=O)O[C@H]12.
What is the InChIKey of benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RVEAILNIQCVGGJ-GRZALLJUSA-N. The full InChI is InChI=1S/C21H29NO6Si/c1-13(28-29(5,6)21(2,3)4)15-17(23)22-16(20(25)27-18(15)22)19(24)26-12-14-10-8-7-9-11-14/h7-11,13,15-16,18H,12H2,1-6H3/t13-,15+,16+,18-/m1/s1.
What are the key properties of benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11101847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).