2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid

C13H16ClNO2 — CID 117387283

IUPAC2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17)9-3-4-11(12(14)5-9)10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyPLYCYJCCHLGHRQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.56
Rot. Bonds3

About 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid

2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid (PubChem CID 117387283) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
PubChem CID117387283
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2CN(C)C2)c(Cl)c1
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17)9-3-4-11(12(14)5-9)10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17)
InChIKeyPLYCYJCCHLGHRQ-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-hydroxyacetate
CID 117427299
2-(3-chloro-4-propan-2-ylphenyl)propanoic acid
CID 84791168
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
CID 12820634
2-amino-2-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]acetic acid
CID 117481892
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
1-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-2-(methylamino)ethanone
CID 117384828
2-amino-2-[3-chloro-4-(4-methylcyclohexyl)phenyl]acetic acid
CID 117452709
ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
CID 117479380
3-(3-chloro-4-cyclohexylphenyl)butanoic acid
CID 21450402
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-amino-2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]ethanol
CID 117390228

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The IUPAC name of 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid (CID 117387283) is 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C2CN(C)C2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid?
The InChIKey is PLYCYJCCHLGHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(13(16)17)9-3-4-11(12(14)5-9)10-6-15(2)7-10/h3-5,8,10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid?
2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]propanoic acid is sourced from PubChem (CID 117387283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).