dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

C21H19NO6 — CID 22748566

IUPACdibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1OC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19NO6/c23-16-11-17-22(16)18(20(24)26-12-14-7-3-1-4-8-14)19(28-17)21(25)27-13-15-9-5-2-6-10-15/h1-10,17-19H,11-13H2
InChIKeyZZKNJWHEDCSFRS-UHFFFAOYSA-N
MW381.38 g/mol
LogP1.80
Rot. Bonds6

About dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate

dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (PubChem CID 22748566) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
PubChem CID22748566
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Namedibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
SMILESO=C(OCc1ccccc1)C1OC2CC(=O)N2C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H19NO6/c23-16-11-17-22(16)18(20(24)26-12-14-7-3-1-4-8-14)19(28-17)21(25)27-13-15-9-5-2-6-10-15/h1-10,17-19H,11-13H2
InChIKeyZZKNJWHEDCSFRS-UHFFFAOYSA-N
XLogP1.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233
benzyl 3-(1,1,2,2,2-pentafluoroethyl)oxirane-2-carboxylate
CID 102421799
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (3Z,5R)-3-[(E)-1-hydroxy-5-phenylpent-4-en-2-ylidene]-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 118987482
benzyl (2S,5S)-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 57109845
potassium (E,2E)-2-[(5R)-7-oxo-2-phenylmethoxycarbonyl-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene]-5-phenylpent-4-enoate
CID 158153298
benzyl (2E)-2-(2-methyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-ylidene)-2-phenylacetate
CID 70590733
2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 163782076

Frequently Asked Questions

What is the IUPAC name of dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The IUPAC name of dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate (CID 22748566) is dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate.
What is the SMILES notation for dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The canonical SMILES for dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is O=C(OCc1ccccc1)C1OC2CC(=O)N2C1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
The InChIKey is ZZKNJWHEDCSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c23-16-11-17-22(16)18(20(24)26-12-14-7-3-1-4-8-14)19(28-17)21(25)27-13-15-9-5-2-6-10-15/h1-10,17-19H,11-13H2.
What are the key properties of dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate?
dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate has a molecular weight of 381.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate is sourced from PubChem (CID 22748566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).