1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide

C15H20N2O3 — CID 10891123

IUPAC1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
SMILESCOc1ccc(N2C(=O)[C@H](C(C)C)[C@@H]2/C=[N+](/C)[O-])cc1
InChIInChI=1S/C15H20N2O3/c1-10(2)14-13(9-16(3)19)17(15(14)18)11-5-7-12(20-4)8-6-11/h5-10,13-14H,1-4H3/b16-9-/t13-,14+/m0/s1
InChIKeyYABQQKIJKMEFDB-BHJNDZAMSA-N
MW276.34 g/mol
LogP1.89
Rot. Bonds4

About 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide

1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide (PubChem CID 10891123) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide.

Molecular Properties

Compound Name1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
PubChem CID10891123
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide
SMILESCOc1ccc(N2C(=O)[C@H](C(C)C)[C@@H]2/C=[N+](/C)[O-])cc1
InChIInChI=1S/C15H20N2O3/c1-10(2)14-13(9-16(3)19)17(15(14)18)11-5-7-12(20-4)8-6-11/h5-10,13-14H,1-4H3/b16-9-/t13-,14+/m0/s1
InChIKeyYABQQKIJKMEFDB-BHJNDZAMSA-N
XLogP1.89
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
1-[(2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]but-3-enyl methanesulfonate
CID 54062989
4-ethenyl-1-(4-methoxyphenyl)-3-tri(propan-2-yl)silyloxyazetidin-2-one
CID 68943315
(3R,4R)-4-(diethoxymethyl)-3-[(1S)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 14207077
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
CID 10871411
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
(3R)-4-[(1E)-buta-1,3-dienyl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 100932718
(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide?
The IUPAC name of 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide (CID 10891123) is 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide.
What is the SMILES notation for 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide?
The canonical SMILES for 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide is COc1ccc(N2C(=O)[C@H](C(C)C)[C@@H]2/C=[N+](/C)[O-])cc1.
What is the InChIKey of 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide?
The InChIKey is YABQQKIJKMEFDB-BHJNDZAMSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)14-13(9-16(3)19)17(15(14)18)11-5-7-12(20-4)8-6-11/h5-10,13-14H,1-4H3/b16-9-/t13-,14+/m0/s1.
What are the key properties of 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide?
1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide has a molecular weight of 276.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidin-2-yl]-N-methylmethanimine oxide is sourced from PubChem (CID 10891123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).