(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one

C16H23NO2 — CID 162413146

IUPAC(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one
SMILESCCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-4-5-9-12-17-14(15(19-2)16(17)18)13-10-7-6-8-11-13/h6-8,10-11,14-15H,3-5,9,12H2,1-2H3/t14-,15+/m0/s1
InChIKeyGKTFBNQALPWVRL-LSDHHAIUSA-N
MW261.37 g/mol
LogP3.17
Rot. Bonds7

About (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one

(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one (PubChem CID 162413146) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one
PubChem CID162413146
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one
SMILESCCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-4-5-9-12-17-14(15(19-2)16(17)18)13-10-7-6-8-11-13/h6-8,10-11,14-15H,3-5,9,12H2,1-2H3/t14-,15+/m0/s1
InChIKeyGKTFBNQALPWVRL-LSDHHAIUSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.17
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

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2368876
(3R,4S)-4-(2-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9878324
(3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone
CID 10219589
(3R,4S)-1-Benzoyl-3-(1-ethoxyethoxy)-4-phenylazetidin-2-one
CID 10969830
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
4-(2-Chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 404547
(3R,4S)-3-methoxy-1-methylsulfanyl-4-phenylazetidin-2-one
CID 9834446
(3R,4S)-4-(3-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9965022
(3R,4S)-4-(4-chlorophenyl)-3-methoxy-1-methylsulfanylazetidin-2-one
CID 9965023
(3R,4S)-1-butan-2-ylsulfanyl-4-(2-chlorophenyl)-3-methoxyazetidin-2-one
CID 11948613

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one?
The IUPAC name of (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one (CID 162413146) is (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one?
The canonical SMILES for (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one is CCCCCCN1C(=O)[C@H](OC)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one?
The InChIKey is GKTFBNQALPWVRL-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-4-5-9-12-17-14(15(19-2)16(17)18)13-10-7-6-8-11-13/h6-8,10-11,14-15H,3-5,9,12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one?
(3R,4S)-1-hexyl-3-methoxy-4-phenylazetidin-2-one has a molecular weight of 261.37 g/mol, XLogP of 3.17, 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-phenylazetidin-2-one is sourced from PubChem (CID 162413146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).