[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate

C22H22N2O6 — CID 88741196

IUPAC[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate
SMILESC=C[C@@H]1NC(=O)[C@H]1[C@@H](CCc1ccccc1)OOC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-2-17-21(22(26)23-17)19(13-12-15-8-4-3-5-9-15)29-30-20(25)14-16-10-6-7-11-18(16)24(27)28/h2-11,17,19,21H,1,12-14H2,(H,23,26)/t17-,19+,21+/m0/s1
InChIKeyQZQVNOFHFGEVNE-FBBABVLZSA-N
MW410.43 g/mol
LogP2.91
Rot. Bonds10

About [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate

[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate (PubChem CID 88741196) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate
PubChem CID88741196
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate
SMILESC=C[C@@H]1NC(=O)[C@H]1[C@@H](CCc1ccccc1)OOC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H22N2O6/c1-2-17-21(22(26)23-17)19(13-12-15-8-4-3-5-9-15)29-30-20(25)14-16-10-6-7-11-18(16)24(27)28/h2-11,17,19,21H,1,12-14H2,(H,23,26)/t17-,19+,21+/m0/s1
InChIKeyQZQVNOFHFGEVNE-FBBABVLZSA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate?
The IUPAC name of [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate (CID 88741196) is [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate.
What is the SMILES notation for [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate?
The canonical SMILES for [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate is C=C[C@@H]1NC(=O)[C@H]1[C@@H](CCc1ccccc1)OOC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate?
The InChIKey is QZQVNOFHFGEVNE-FBBABVLZSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-2-17-21(22(26)23-17)19(13-12-15-8-4-3-5-9-15)29-30-20(25)14-16-10-6-7-11-18(16)24(27)28/h2-11,17,19,21H,1,12-14H2,(H,23,26)/t17-,19+,21+/m0/s1.
What are the key properties of [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate?
[(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate has a molecular weight of 410.43 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R)-2-ethenyl-4-oxoazetidin-3-yl]-3-phenylpropyl] 2-(2-nitrophenyl)ethaneperoxoate is sourced from PubChem (CID 88741196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).