3-(azet-2-yl)propanoic acid

C6H7NO2 — CID 91523625

IUPAC3-(azet-2-yl)propanoic acid
SMILESO=C(O)CCC1=CC=N1
InChIInChI=1S/C6H7NO2/c8-6(9)2-1-5-3-4-7-5/h3-4H,1-2H2,(H,8,9)
InChIKeyYLDYPJMYMFUVRA-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.82
Rot. Bonds3

About 3-(azet-2-yl)propanoic acid

3-(azet-2-yl)propanoic acid (PubChem CID 91523625) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 3-(azet-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(azet-2-yl)propanoic acid
PubChem CID91523625
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name3-(azet-2-yl)propanoic acid
SMILESO=C(O)CCC1=CC=N1
InChIInChI=1S/C6H7NO2/c8-6(9)2-1-5-3-4-7-5/h3-4H,1-2H2,(H,8,9)
InChIKeyYLDYPJMYMFUVRA-UHFFFAOYSA-N
XLogP0.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(azet-2-yl)propanoic acid?
The IUPAC name of 3-(azet-2-yl)propanoic acid (CID 91523625) is 3-(azet-2-yl)propanoic acid.
What is the SMILES notation for 3-(azet-2-yl)propanoic acid?
The canonical SMILES for 3-(azet-2-yl)propanoic acid is O=C(O)CCC1=CC=N1.
What is the InChIKey of 3-(azet-2-yl)propanoic acid?
The InChIKey is YLDYPJMYMFUVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-6(9)2-1-5-3-4-7-5/h3-4H,1-2H2,(H,8,9).
What are the key properties of 3-(azet-2-yl)propanoic acid?
3-(azet-2-yl)propanoic acid has a molecular weight of 125.13 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azet-2-yl)propanoic acid is sourced from PubChem (CID 91523625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).