2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid

C15H19F2NO3 — CID 116684727

IUPAC2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-9(14(19)20)12-7-18(8-12)10(2)11-4-3-5-13(6-11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20)
InChIKeyBTZTTYWCQQUFKR-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.00
Rot. Bonds6

About 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid

2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116684727) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid
PubChem CID116684727
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Name2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(C)c2cccc(OC(F)F)c2)C1
InChIInChI=1S/C15H19F2NO3/c1-9(14(19)20)12-7-18(8-12)10(2)11-4-3-5-13(6-11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20)
InChIKeyBTZTTYWCQQUFKR-UHFFFAOYSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]piperazine
CID 93464479
2-[1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684103
(2S)-2-[3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170914332
2-bromo-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 129188057
(2S)-2-amino-2-[3-(difluoromethoxy)phenyl]acetic acid
CID 66512368
2-[1-[(3-propan-2-yloxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684643
2-[1-[1-(4-methylsulfanylphenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684512
2-[1-[3-(difluoromethoxy)phenyl]ethyl-methylamino]butanoic acid
CID 65067890
2-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoic acid
CID 115352472
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
(1R,2S)-2-amino-1-cyclopropyl-2-[3-(difluoromethoxy)phenyl]ethanol;hydrochloride
CID 171268438
N-[1-[3-(difluoromethoxy)phenyl]ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167924571

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid (CID 116684727) is 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(C)c2cccc(OC(F)F)c2)C1.
What is the InChIKey of 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is BTZTTYWCQQUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(14(19)20)12-7-18(8-12)10(2)11-4-3-5-13(6-11)21-15(16)17/h3-6,9-10,12,15H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid?
2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 299.32 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[3-(difluoromethoxy)phenyl]ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116684727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).