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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Related Compounds

1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930687
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]-N-methyl-N-(4,4,4-trifluorobutyl)azetidine-3-carboxamide
CID 176930845
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[[2-fluoro-4-[5-(4-propan-2-ylsulfanylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 176999930
2-fluoro-N-methyl-4-(3-methylbutoxy)benzamide
CID 168997178
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
1-[2-fluoro-4-(3-methylbutoxy)phenyl]piperidin-4-amine
CID 65202409
1-[[6-[3-(2-fluorophenyl)propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
CID 57395261
N-[(2R)-butan-2-yl]-1-[[2-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930799
N-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide
CID 176930616

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).