(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

C17H22F3NO2 — CID 162413150

IUPAC(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-3-4-5-6-11-21-14(15(23-2)16(21)22)12-7-9-13(10-8-12)17(18,19)20/h7-10,14-15H,3-6,11H2,1-2H3/t14-,15+/m0/s1
InChIKeyGZOZZWZBUJDCJU-LSDHHAIUSA-N
MW329.36 g/mol
LogP4.18
Rot. Bonds7

About (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one

(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (PubChem CID 162413150) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
PubChem CID162413150
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one
SMILESCCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-3-4-5-6-11-21-14(15(23-2)16(21)22)12-7-9-13(10-8-12)17(18,19)20/h7-10,14-15H,3-6,11H2,1-2H3/t14-,15+/m0/s1
InChIKeyGZOZZWZBUJDCJU-LSDHHAIUSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-2-(4-methylphenyl)-4-oxo-3-azetidinyl acetate
CID 4231036
(Z)-2-[[(2R,3S)-3-methoxy-2-(4-methylphenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134138827
(Z)-2-[[(2R,3S)-2-(4-fluorophenyl)-3-methoxy-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enenitrile
CID 134140894
(3R,4S)-3-methoxy-1-methylsulfanyl-4-phenylazetidin-2-one
CID 9834446
(3S,4R)-1-Acetyl-3-methoxy-4-phenyl-azetidin-2-one
CID 44319641
(3R,4S)-4-(2-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44586750
(3R,4S)-4-(3-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44586751
(3R,4S)-4-(4-iodophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 44586752
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,3,5-trifluorophenyl)azetidin-2-one
CID 44586753
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(3,4,5-trifluorophenyl)azetidin-2-one
CID 44586754
(3R,4S)-3-methoxy-1-methylsulfanyl-4-(2,4,5-trifluorophenyl)azetidin-2-one
CID 44586755
[(3R,4S)-1-methylsulfanyl-2-oxo-4-phenylazetidin-3-yl] acetate
CID 44586815

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one (CID 162413150) is (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is CCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
The InChIKey is GZOZZWZBUJDCJU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-3-4-5-6-11-21-14(15(23-2)16(21)22)12-7-9-13(10-8-12)17(18,19)20/h7-10,14-15H,3-6,11H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one?
(3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one has a molecular weight of 329.36 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-hexyl-3-methoxy-4-[4-(trifluoromethyl)phenyl]azetidin-2-one is sourced from PubChem (CID 162413150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).