1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid

C12H14FNO3 — CID 65072301

IUPAC1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1O)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14FNO3/c1-7(14-5-8(6-14)12(16)17)10-3-2-9(13)4-11(10)15/h2-4,7-8,15H,5-6H2,1H3,(H,16,17)
InChIKeyIIZKGZTUJWZYSB-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.61
Rot. Bonds3

About 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid

1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid (PubChem CID 65072301) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
PubChem CID65072301
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1O)N1CC(C(=O)O)C1
InChIInChI=1S/C12H14FNO3/c1-7(14-5-8(6-14)12(16)17)10-3-2-9(13)4-11(10)15/h2-4,7-8,15H,5-6H2,1H3,(H,16,17)
InChIKeyIIZKGZTUJWZYSB-UHFFFAOYSA-N
XLogP1.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(1-pyrrolidin-1-ylethyl)phenol
CID 82974867
2-[1-(3,4-dimethoxypyrrolidin-1-yl)ethyl]-5-fluorophenol
CID 103542218
2-[1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-fluorophenol
CID 104961921
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
2-[1-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-5-fluorophenol
CID 82976686
1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
CID 65072099
2-[1-(4-ethyl-3-methylpiperazin-1-yl)ethyl]-5-fluorophenol
CID 82980035
5-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)ethyl]phenol
CID 82974158
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid (CID 65072301) is 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid is CC(c1ccc(F)cc1O)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is IIZKGZTUJWZYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-7(14-5-8(6-14)12(16)17)10-3-2-9(13)4-11(10)15/h2-4,7-8,15H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid?
1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-hydroxyphenyl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).