(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one

C17H17NO2 — CID 714178

IUPAC(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
SMILESCC1(C)C(=O)N(c2ccccc2)[C@H]1c1ccccc1O
InChIInChI=1S/C17H17NO2/c1-17(2)15(13-10-6-7-11-14(13)19)18(16(17)20)12-8-4-3-5-9-12/h3-11,15,19H,1-2H3/t15-/m0/s1
InChIKeyPUCXBUHSSXLPTC-HNNXBMFYSA-N
MW267.33 g/mol
LogP3.51
Rot. Bonds2

About (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one

(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one (PubChem CID 714178) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
PubChem CID714178
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one
SMILESCC1(C)C(=O)N(c2ccccc2)[C@H]1c1ccccc1O
InChIInChI=1S/C17H17NO2/c1-17(2)15(13-10-6-7-11-14(13)19)18(16(17)20)12-8-4-3-5-9-12/h3-11,15,19H,1-2H3/t15-/m0/s1
InChIKeyPUCXBUHSSXLPTC-HNNXBMFYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3,3-dimethyl-1-phenylazetidin-2-one
CID 67692307
(4S)-1-(4-methoxyphenyl)-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 15260095
1-(3-bromophenyl)-3,3-dimethyl-4-phenylazetidin-2-one
CID 102105437
methyl 3-hydroxy-2-oxo-1,4-diphenylazetidine-3-carboxylate
CID 102070722
(3R,4S)-3-hydroxy-1,4-diphenyl-3-propan-2-ylazetidin-2-one
CID 15419094
N-[(2R,3R)-3-methyl-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]benzamide
CID 101034287
(3S,3aR,6aR)-5-(4-bromophenyl)-3-(2-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98457001
1,4-diphenyl-3,3-dipropylazetidin-2-one
CID 70304268
N-[(3R,4R)-2-oxo-1,4-diphenyl-3-propan-2-ylazetidin-3-yl]benzamide
CID 11003531
3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4028177
(3R,4S)-3-ethenyl-3-(2-hydroxypropan-2-yl)-1,4-diphenylazetidin-2-one
CID 101377404
1-benzhydryl-4-(2-hydroxyphenyl)-3,3-diphenylazetidin-2-one
CID 24777885

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one?
The IUPAC name of (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one (CID 714178) is (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one.
What is the SMILES notation for (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one?
The canonical SMILES for (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one is CC1(C)C(=O)N(c2ccccc2)[C@H]1c1ccccc1O.
What is the InChIKey of (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one?
The InChIKey is PUCXBUHSSXLPTC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17(2)15(13-10-6-7-11-14(13)19)18(16(17)20)12-8-4-3-5-9-12/h3-11,15,19H,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one?
(4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one has a molecular weight of 267.33 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-hydroxyphenyl)-3,3-dimethyl-1-phenylazetidin-2-one is sourced from PubChem (CID 714178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).