N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide

C20H20N2O3 — CID 10871411

IUPACN-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
SMILESC=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-3-18-19(14-21(24)13-15-7-5-4-6-8-15)22(20(18)23)16-9-11-17(25-2)12-10-16/h3-12,14,18-19H,1,13H2,2H3/b21-14-/t18-,19+/m1/s1
InChIKeySHYIUCQQJNXGHG-KNVVHKQBSA-N
MW336.39 g/mol
LogP2.99
Rot. Bonds6

About N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide

N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide (PubChem CID 10871411) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
PubChem CID10871411
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
SMILESC=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-3-18-19(14-21(24)13-15-7-5-4-6-8-15)22(20(18)23)16-9-11-17(25-2)12-10-16/h3-12,14,18-19H,1,13H2,2H3/b21-14-/t18-,19+/m1/s1
InChIKeySHYIUCQQJNXGHG-KNVVHKQBSA-N
XLogP2.99
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4S)-3-ethenyl-1-(4-methoxyphenyl)-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 10064561
(3R,4S)-3-ethenyl-1-[(4-methoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 10266407
methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
CID 101200884
(3R,4S)-4-(4-methoxyphenyl)-3-(3-phenylpropyl)-1-(4-prop-2-enoxyphenyl)azetidin-2-one
CID 10670168
1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
CID 10891123
N-benzyl-1-[1-(4-methoxyphenyl)triazol-4-yl]methanimine oxide
CID 90675511
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100932719
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895
(3S,4R)-4-(4-methoxyphenyl)-1-phenyl-3-(2-phenylethylsulfanyl)azetidin-2-one
CID 10691765

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide (CID 10871411) is N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide is C=C[C@H]1C(=O)N(c2ccc(OC)cc2)[C@H]1/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide?
The InChIKey is SHYIUCQQJNXGHG-KNVVHKQBSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-18-19(14-21(24)13-15-7-5-4-6-8-15)22(20(18)23)16-9-11-17(25-2)12-10-16/h3-12,14,18-19H,1,13H2,2H3/b21-14-/t18-,19+/m1/s1.
What are the key properties of N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide?
N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide has a molecular weight of 336.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide is sourced from PubChem (CID 10871411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).