(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

C20H21NO5 — CID 139089949

IUPAC(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@@H](O)CC(C)=O)cc1
InChIInChI=1S/C20H21NO5/c1-13(22)12-17(23)18-19(26-16-6-4-3-5-7-16)20(24)21(18)14-8-10-15(25-2)11-9-14/h3-11,17-19,23H,12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyLFSDCCWAWLUQPR-GBESFXJTSA-N
MW355.39 g/mol
LogP2.20
Rot. Bonds7

About (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (PubChem CID 139089949) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
PubChem CID139089949
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@@H](O)CC(C)=O)cc1
InChIInChI=1S/C20H21NO5/c1-13(22)12-17(23)18-19(26-16-6-4-3-5-7-16)20(24)21(18)14-8-10-15(25-2)11-9-14/h3-11,17-19,23H,12H2,1-2H3/t17-,18-,19+/m0/s1
InChIKeyLFSDCCWAWLUQPR-GBESFXJTSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-hydroxy-2-[1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]acetamide
CID 102220426
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
CID 10389432
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3R,4S)-4-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 10042688
1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
(3R,4S)-4-[(1S)-1-hydroxy-2-phenylbuta-2,3-dienyl]-3-methoxy-1-(4-methoxyphenyl)azetidin-2-one
CID 102455605
anisole;butan-2-one
CID 67379528
(2S,3S)-3-(4-chlorophenoxy)-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbonyl chloride
CID 15459112
(3S,4R)-1-(4-methoxyphenyl)-4-(2-nitrophenyl)-3-phenoxyazetidin-2-one
CID 11523958

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (CID 139089949) is (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is COc1ccc(N2C(=O)[C@H](Oc3ccccc3)[C@@H]2[C@@H](O)CC(C)=O)cc1.
What is the InChIKey of (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The InChIKey is LFSDCCWAWLUQPR-GBESFXJTSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(22)12-17(23)18-19(26-16-6-4-3-5-7-16)20(24)21(18)14-8-10-15(25-2)11-9-14/h3-11,17-19,23H,12H2,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
(3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one has a molecular weight of 355.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(1S)-1-hydroxy-3-oxobutyl]-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 139089949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).