benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate

C13H13NO4 — CID 102264136

IUPACbenzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C1O[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H13NO4/c15-12-10-6-14(7-11(10)18-12)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyZAJPPYOZYHZEFV-MNOVXSKESA-N
MW247.25 g/mol
LogP1.18
Rot. Bonds2

About benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate

benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 102264136) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID102264136
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namebenzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESO=C1O[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C13H13NO4/c15-12-10-6-14(7-11(10)18-12)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyZAJPPYOZYHZEFV-MNOVXSKESA-N
XLogP1.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134965
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl (1R,5S,6S)-5-hydroxy-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 87886908
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 71214902
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 102264136) is benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate is O=C1O[C@H]2CN(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is ZAJPPYOZYHZEFV-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-10-6-14(7-11(10)18-12)13(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1.
What are the key properties of benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate?
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 102264136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).