(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one

C13H14F3NO — CID 162539166

IUPAC(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one
SMILESC[C@@H]1C(=O)N([C@H](C)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-8-11(13(14,15)16)17(12(8)18)9(2)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9+,11+/m0/s1
InChIKeyVSIWWHYSLUBWDD-IQJOONFLSA-N
MW257.25 g/mol
LogP3.16
Rot. Bonds2

About (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one

(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one (PubChem CID 162539166) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one
PubChem CID162539166
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one
SMILESC[C@@H]1C(=O)N([C@H](C)c2ccccc2)[C@H]1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-8-11(13(14,15)16)17(12(8)18)9(2)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9+,11+/m0/s1
InChIKeyVSIWWHYSLUBWDD-IQJOONFLSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Tebutam
CID 92299
4-Phenylazetidin-2-one
CID 568818
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CID 24901489
N-benzyl-2,2,2-trifluoro-N-methylacetamide
CID 563406
1-Benzyl-3,3-dimethylazetidine-2,4-dione
CID 24823444
1-Benzyl-3,3-diethylazetidine-2,4-dione
CID 24823606
1-[4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one
CID 10357373
N-[(2-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446659
N-[(2,4-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446757
N-methyl-1-(trifluoromethyl)-N-[(2,3,5-trifluorophenyl)methyl]cyclobutane-1-carboxamide
CID 121446764
N-[(2,3-difluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446778
N-[(3-fluorophenyl)methyl]-N,2,2-trimethylbutanamide
CID 121446782

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one?
The IUPAC name of (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one (CID 162539166) is (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one is C[C@@H]1C(=O)N([C@H](C)c2ccccc2)[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one?
The InChIKey is VSIWWHYSLUBWDD-IQJOONFLSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-8-11(13(14,15)16)17(12(8)18)9(2)10-6-4-3-5-7-10/h3-9,11H,1-2H3/t8-,9+,11+/m0/s1.
What are the key properties of (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one?
(3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one has a molecular weight of 257.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-1-[(1R)-1-phenylethyl]-4-(trifluoromethyl)azetidin-2-one is sourced from PubChem (CID 162539166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).