(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one

C22H27NO — CID 166439497

IUPAC(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one
SMILESCCCCCC[C@@]1(Cc2ccccc2)CN(c2ccccc2)C1=O
InChIInChI=1S/C22H27NO/c1-2-3-4-11-16-22(17-19-12-7-5-8-13-19)18-23(21(22)24)20-14-9-6-10-15-20/h5-10,12-15H,2-4,11,16-18H2,1H3/t22-/m1/s1
InChIKeyKPZFJTHHSNFFPP-JOCHJYFZSA-N
MW321.46 g/mol
LogP5.23
Rot. Bonds8

About (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one

(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one (PubChem CID 166439497) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one
PubChem CID166439497
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one
SMILESCCCCCC[C@@]1(Cc2ccccc2)CN(c2ccccc2)C1=O
InChIInChI=1S/C22H27NO/c1-2-3-4-11-16-22(17-19-12-7-5-8-13-19)18-23(21(22)24)20-14-9-6-10-15-20/h5-10,12-15H,2-4,11,16-18H2,1H3/t22-/m1/s1
InChIKeyKPZFJTHHSNFFPP-JOCHJYFZSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4R)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-hexylpyrrolidin-2-one
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(4R)-4-benzyl-5-methyl-4-[(1S)-1-octoxyprop-2-enyl]-2-phenylpyrazol-3-one
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CID 59919906
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one?
The IUPAC name of (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one (CID 166439497) is (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one.
What is the SMILES notation for (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one?
The canonical SMILES for (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one is CCCCCC[C@@]1(Cc2ccccc2)CN(c2ccccc2)C1=O.
What is the InChIKey of (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one?
The InChIKey is KPZFJTHHSNFFPP-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-3-4-11-16-22(17-19-12-7-5-8-13-19)18-23(21(22)24)20-14-9-6-10-15-20/h5-10,12-15H,2-4,11,16-18H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one?
(3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one has a molecular weight of 321.46 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-3-hexyl-1-phenylazetidin-2-one is sourced from PubChem (CID 166439497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).