1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid

C13H15F2NO3 — CID 65072099

IUPAC1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccccc1OC(F)F)N1CC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO3/c1-8(16-6-9(7-16)12(17)18)10-4-2-3-5-11(10)19-13(14)15/h2-5,8-9,13H,6-7H2,1H3,(H,17,18)
InChIKeyYKDKLNPTGIWDAD-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid

1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid (PubChem CID 65072099) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
PubChem CID65072099
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccccc1OC(F)F)N1CC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO3/c1-8(16-6-9(7-16)12(17)18)10-4-2-3-5-11(10)19-13(14)15/h2-5,8-9,13H,6-7H2,1H3,(H,17,18)
InChIKeyYKDKLNPTGIWDAD-UHFFFAOYSA-N
XLogP2.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 65066569
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]acetic acid
CID 65069833
1-[1-(2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 65072000
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376828
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
4-[1-[2-(difluoromethoxy)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674056
[1-[1-[2-(difluoromethoxy)phenyl]ethyl]-4-methylpiperidin-3-yl]methanamine
CID 114959943
2-[(1S)-1-[2-(difluoromethoxy)phenyl]ethyl]isoindole-1,3-dione
CID 118168964
2-[1-[1-[2-(difluoromethoxy)phenyl]ethyl]pyrrolidin-2-yl]acetic acid
CID 65068169
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid (CID 65072099) is 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid is CC(c1ccccc1OC(F)F)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid?
The InChIKey is YKDKLNPTGIWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(16-6-9(7-16)12(17)18)10-4-2-3-5-11(10)19-13(14)15/h2-5,8-9,13H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid?
1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).