1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

C21H22FNO3 — CID 168922250

IUPAC1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C21H22FNO3/c1-13-2-3-15(19(22)8-13)12-26-17-5-6-18-14(9-17)4-7-20(18)23-10-16(11-23)21(24)25/h2-3,5-6,8-9,16,20H,4,7,10-12H2,1H3,(H,24,25)
InChIKeyHSRKHUNHSWEJDZ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.72
Rot. Bonds5

About 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid

1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (PubChem CID 168922250) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
PubChem CID168922250
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
SMILESCc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C21H22FNO3/c1-13-2-3-15(19(22)8-13)12-26-17-5-6-18-14(9-17)4-7-20(18)23-10-16(11-23)21(24)25/h2-3,5-6,8-9,16,20H,4,7,10-12H2,1H3,(H,24,25)
InChIKeyHSRKHUNHSWEJDZ-UHFFFAOYSA-N
XLogP3.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid (CID 168922250) is 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is Cc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
The InChIKey is HSRKHUNHSWEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-13-2-3-15(19(22)8-13)12-26-17-5-6-18-14(9-17)4-7-20(18)23-10-16(11-23)21(24)25/h2-3,5-6,8-9,16,20H,4,7,10-12H2,1H3,(H,24,25).
What are the key properties of 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid?
1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 168922250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).