2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid

C13H17NO2 — CID 79687346

IUPAC2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
SMILESCCC1CN(c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO2/c1-2-10-8-14(9-10)12-5-3-11(4-6-12)7-13(15)16/h3-6,10H,2,7-9H2,1H3,(H,15,16)
InChIKeyXTJAUBOKXPGOLI-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.16
Rot. Bonds4

About 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid

2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid (PubChem CID 79687346) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
PubChem CID79687346
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid
SMILESCCC1CN(c2ccc(CC(=O)O)cc2)C1
InChIInChI=1S/C13H17NO2/c1-2-10-8-14(9-10)12-5-3-11(4-6-12)7-13(15)16/h3-6,10H,2,7-9H2,1H3,(H,15,16)
InChIKeyXTJAUBOKXPGOLI-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-hydroxyazetidin-1-yl)phenyl]acetic acid
CID 83820204
2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
CID 84795976
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
CID 135263317
2-[4-(2-azaspiro[3.3]heptan-2-yl)phenyl]acetic acid
CID 79687129
2-[4-[(4-ethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 61422145
3-[2-(3-ethylazetidin-1-yl)phenyl]propanoic acid
CID 107274220
2-[4-(3-propylazetidin-1-yl)phenoxy]acetic acid
CID 79695614
1-(4-cyclopropylsulfanylphenyl)-3-ethylazetidine
CID 163642615
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
2-[4-(3-propylazetidin-1-yl)phenyl]ethanol
CID 104549222
2-[4-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 105346215

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid (CID 79687346) is 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid is CCC1CN(c2ccc(CC(=O)O)cc2)C1.
What is the InChIKey of 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid?
The InChIKey is XTJAUBOKXPGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-10-8-14(9-10)12-5-3-11(4-6-12)7-13(15)16/h3-6,10H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid?
2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid has a molecular weight of 219.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethylazetidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 79687346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).