1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid

C16H22FNO3 — CID 176930820

IUPAC1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-11(2)5-6-21-14-4-3-12(15(17)7-14)8-18-9-13(10-18)16(19)20/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBZRHMXXFADYQNG-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.77
Rot. Bonds7

About 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930820) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930820
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C16H22FNO3/c1-11(2)5-6-21-14-4-3-12(15(17)7-14)8-18-9-13(10-18)16(19)20/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBZRHMXXFADYQNG-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 176930820) is 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid is CC(C)CCOc1ccc(CN2CC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BZRHMXXFADYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(2)5-6-21-14-4-3-12(15(17)7-14)8-18-9-13(10-18)16(19)20/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 295.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).