2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid

C16H15N3O2 — CID 116681957

IUPAC2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2c(C#N)cnc3ccccc23)C1
InChIInChI=1S/C16H15N3O2/c1-10(16(20)21)12-8-19(9-12)15-11(6-17)7-18-14-5-3-2-4-13(14)15/h2-5,7,10,12H,8-9H2,1H3,(H,20,21)
InChIKeyPGQXNFDYZOYMBK-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.26
Rot. Bonds3

About 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid

2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid (PubChem CID 116681957) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid
PubChem CID116681957
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(c2c(C#N)cnc3ccccc23)C1
InChIInChI=1S/C16H15N3O2/c1-10(16(20)21)12-8-19(9-12)15-11(6-17)7-18-14-5-3-2-4-13(14)15/h2-5,7,10,12H,8-9H2,1H3,(H,20,21)
InChIKeyPGQXNFDYZOYMBK-UHFFFAOYSA-N
XLogP2.26
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid (CID 116681957) is 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(c2c(C#N)cnc3ccccc23)C1.
What is the InChIKey of 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid?
The InChIKey is PGQXNFDYZOYMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-10(16(20)21)12-8-19(9-12)15-11(6-17)7-18-14-5-3-2-4-13(14)15/h2-5,7,10,12H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid?
2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanoquinolin-4-yl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).