2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid

C14H19NO2 — CID 80541167

IUPAC2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid
SMILESCC(CCN1CC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-11(14(16)17)7-8-15-9-13(10-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyLGDMIVGBFOOUEW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.20
Rot. Bonds5

About 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid

2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid (PubChem CID 80541167) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid
PubChem CID80541167
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid
SMILESCC(CCN1CC(c2ccccc2)C1)C(=O)O
InChIInChI=1S/C14H19NO2/c1-11(14(16)17)7-8-15-9-13(10-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyLGDMIVGBFOOUEW-UHFFFAOYSA-N
XLogP2.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid (CID 80541167) is 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid is CC(CCN1CC(c2ccccc2)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid?
The InChIKey is LGDMIVGBFOOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(14(16)17)7-8-15-9-13(10-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid?
2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylazetidin-1-yl)butanoic acid is sourced from PubChem (CID 80541167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).