(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one

C16H21NO3 — CID 44596536

IUPAC(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(C)(C)[C@@H]2[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-15(2)12(13-16(3,4)20-13)17(14(15)18)10-6-8-11(19-5)9-7-10/h6-9,12-13H,1-5H3/t12-,13-/m0/s1
InChIKeyKZXMACSFUAYOIS-STQMWFEESA-N
MW275.35 g/mol
LogP2.61
Rot. Bonds3

About (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one

(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one (PubChem CID 44596536) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
PubChem CID44596536
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
SMILESCOc1ccc(N2C(=O)C(C)(C)[C@@H]2[C@@H]2OC2(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-15(2)12(13-16(3,4)20-13)17(14(15)18)10-6-8-11(19-5)9-7-10/h6-9,12-13H,1-5H3/t12-,13-/m0/s1
InChIKeyKZXMACSFUAYOIS-STQMWFEESA-N
XLogP2.61
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(4-bromophenyl)-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one
CID 90667211
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(4S)-1-(4-methoxyphenyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 15260095
(1S,5R)-6-(4-methoxyphenyl)-4,4-dimethyl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 46184062
(3S,4R)-4-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 10872240
(4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(4-methoxyphenyl)azetidine-2,3-dione
CID 10402014
(1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one
CID 11370986
(3R,4S)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-(4-methoxyphenyl)-3-prop-2-enylazetidin-2-one
CID 100929843
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The IUPAC name of (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one (CID 44596536) is (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one.
What is the SMILES notation for (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The canonical SMILES for (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one is COc1ccc(N2C(=O)C(C)(C)[C@@H]2[C@@H]2OC2(C)C)cc1.
What is the InChIKey of (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
The InChIKey is KZXMACSFUAYOIS-STQMWFEESA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)12(13-16(3,4)20-13)17(14(15)18)10-6-8-11(19-5)9-7-10/h6-9,12-13H,1-5H3/t12-,13-/m0/s1.
What are the key properties of (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one?
(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1-(4-methoxyphenyl)-3,3-dimethylazetidin-2-one is sourced from PubChem (CID 44596536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).