2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid

C13H13F2NO4 — CID 64605420

IUPAC2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C13H13F2NO4/c14-13(15)20-10-3-1-9(2-4-10)12(19)16-6-8(7-16)5-11(17)18/h1-4,8,13H,5-7H2,(H,17,18)
InChIKeyWCBQERXFQHOWDK-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.83
Rot. Bonds5

About 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid

2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid (PubChem CID 64605420) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
PubChem CID64605420
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Name2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C13H13F2NO4/c14-13(15)20-10-3-1-9(2-4-10)12(19)16-6-8(7-16)5-11(17)18/h1-4,8,13H,5-7H2,(H,17,18)
InChIKeyWCBQERXFQHOWDK-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
[4-(chloromethyl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 63397857
(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
2-[1-[4-(aminomethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605014
2-[4-[4-(difluoromethoxy)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211027
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
2-[1-[4-(2-aminoethyl)benzoyl]azetidin-3-yl]acetic acid
CID 64605400
[4-(difluoromethoxy)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 70788889
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid (CID 64605420) is 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid?
The InChIKey is WCBQERXFQHOWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c14-13(15)20-10-3-1-9(2-4-10)12(19)16-6-8(7-16)5-11(17)18/h1-4,8,13H,5-7H2,(H,17,18).
What are the key properties of 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid?
2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid has a molecular weight of 285.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(difluoromethoxy)benzoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64605420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).