[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone

C22H23NO3 — CID 95146953

IUPAC[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
SMILESCOc1cccc([C@H]2CCN2C(=O)c2ccc(C#CC(C)(C)O)cc2)c1
InChIInChI=1S/C22H23NO3/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-20(23)18-5-4-6-19(15-18)26-3/h4-10,15,20,25H,12,14H2,1-3H3/t20-/m1/s1
InChIKeyVVDUGNCRTUALON-HXUWFJFHSA-N
MW349.43 g/mol
LogP3.40
Rot. Bonds3

About [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone

[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone (PubChem CID 95146953) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
PubChem CID95146953
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
SMILESCOc1cccc([C@H]2CCN2C(=O)c2ccc(C#CC(C)(C)O)cc2)c1
InChIInChI=1S/C22H23NO3/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-20(23)18-5-4-6-19(15-18)26-3/h4-10,15,20,25H,12,14H2,1-3H3/t20-/m1/s1
InChIKeyVVDUGNCRTUALON-HXUWFJFHSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 97454861
(1,5-dimethylpyrrol-2-yl)-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 99928860
(1,5-dimethylpyrrol-2-yl)-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 99928859
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 131949881
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95121040
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
(3,6-dimethyl-1-benzofuran-2-yl)-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 97122316
(2-anilinopyrimidin-5-yl)-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 72850472
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
N-methoxy-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 46699988

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone (CID 95146953) is [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone is COc1cccc([C@H]2CCN2C(=O)c2ccc(C#CC(C)(C)O)cc2)c1.
What is the InChIKey of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone?
The InChIKey is VVDUGNCRTUALON-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23NO3/c1-22(2,25)13-11-16-7-9-17(10-8-16)21(24)23-14-12-20(23)18-5-4-6-19(15-18)26-3/h4-10,15,20,25H,12,14H2,1-3H3/t20-/m1/s1.
What are the key properties of [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone?
[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone has a molecular weight of 349.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-[(2R)-2-(3-methoxyphenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 95146953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).