(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one

C23H21NO — CID 13045168

IUPAC(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
SMILESC[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H21NO/c1-17-21(18-11-5-2-6-12-18)24(23(17)25)22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22H,1H3/t17-,21+/m0/s1
InChIKeyIVGJSUZNOVTRSQ-LAUBAEHRSA-N
MW327.43 g/mol
LogP5.00
Rot. Bonds4

About (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one

(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one (PubChem CID 13045168) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
PubChem CID13045168
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one
SMILESC[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C23H21NO/c1-17-21(18-11-5-2-6-12-18)24(23(17)25)22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22H,1H3/t17-,21+/m0/s1
InChIKeyIVGJSUZNOVTRSQ-LAUBAEHRSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one (CID 13045168) is (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one is C[C@@H]1C(=O)N(C(c2ccccc2)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one?
The InChIKey is IVGJSUZNOVTRSQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H21NO/c1-17-21(18-11-5-2-6-12-18)24(23(17)25)22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17,21-22H,1H3/t17-,21+/m0/s1.
What are the key properties of (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one?
(3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one has a molecular weight of 327.43 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzhydryl-3-methyl-4-phenylazetidin-2-one is sourced from PubChem (CID 13045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).