benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C13H11NO5 — CID 10956319

IUPACbenzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C(=O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C13H11NO5/c15-9-6-10-14(9)11(13(17)19-10)12(16)18-7-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2/t10-,11+/m1/s1
InChIKeyRXEMGNHTSOXNFP-MNOVXSKESA-N
MW261.23 g/mol
LogP0.21
Rot. Bonds3

About benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10956319) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10956319
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Namebenzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@H]1C(=O)O[C@@H]2CC(=O)N12
InChIInChI=1S/C13H11NO5/c15-9-6-10-14(9)11(13(17)19-10)12(16)18-7-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2/t10-,11+/m1/s1
InChIKeyRXEMGNHTSOXNFP-MNOVXSKESA-N
XLogP0.21
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S,5R)-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
3-(2-Hydroxy-ethylidene)-7-oxo-4-oxa-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester(benzyl calvunlanate)
CID 9904055
US9120808, Example 27
CID 68206075
US9120808, Example 42
CID 70663155
[(S)-1-((5R,6S)-7-Oxo-4-oxa-1-aza-bicyclo[3.2.0]hept-6-ylcarbamoyl)-ethyl]-carbamic acid benzyl ester
CID 21309371
US9120808, Example 59
CID 70663046
US9120808, Example 5
CID 118181206
US9120808, Example 2
CID 88879666
US9120808, Example 1
CID 118987468
US9120808, Example 4
CID 118987470
US9120808, Example 7
CID 118987471

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10956319) is benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccccc1)[C@H]1C(=O)O[C@@H]2CC(=O)N12.
What is the InChIKey of benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RXEMGNHTSOXNFP-MNOVXSKESA-N. The full InChI is InChI=1S/C13H11NO5/c15-9-6-10-14(9)11(13(17)19-10)12(16)18-7-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2/t10-,11+/m1/s1.
What are the key properties of benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 261.23 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10956319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).