2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid

C13H15N3O2 — CID 116681931

IUPAC2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid
SMILESCc1ccc(C#N)c(N2CC(C(C)C(=O)O)C2)n1
InChIInChI=1S/C13H15N3O2/c1-8-3-4-10(5-14)12(15-8)16-6-11(7-16)9(2)13(17)18/h3-4,9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeySFHWRFFOTYGSRE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.42
Rot. Bonds3

About 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid

2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid (PubChem CID 116681931) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid
PubChem CID116681931
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid
SMILESCc1ccc(C#N)c(N2CC(C(C)C(=O)O)C2)n1
InChIInChI=1S/C13H15N3O2/c1-8-3-4-10(5-14)12(15-8)16-6-11(7-16)9(2)13(17)18/h3-4,9,11H,6-7H2,1-2H3,(H,17,18)
InChIKeySFHWRFFOTYGSRE-UHFFFAOYSA-N
XLogP1.42
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidine-4-carboxylate
CID 1474731
US10781212, Example 2
CID 146423126
1-(5-Cyano-2-pyridinyl)-4-piperidinecarboxylic acid
CID 16227474
6-(3-Ethyl-3-hydroxyazetidin-1-yl)pyridine-2-carbonitrile
CID 65928140
6-[3-(Hydroxymethyl)azetidin-1-yl]-3-methylpyridine-2-carbonitrile
CID 136536135
1-[6-(Trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
CID 26986141
1-(6-(Trifluoromethyl)pyridin-2-yl)azetidine-3-carboxylic acid
CID 64258906
2-[1-(3-Cyano-6-methylpyridin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66879576
2-[1-(3-Cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 66879834
1-[6-Methyl-4-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
CID 67267468
Methyl 2-[1-(6-fluoro-2-pyridinyl)azetidin-3-yl]acetate
CID 142600154
2-[1-[5-Cyano-6-(2-methylazetidin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-2,2-dimethylazetidin-3-yl]acetic acid
CID 146433684

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid (CID 116681931) is 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid is Cc1ccc(C#N)c(N2CC(C(C)C(=O)O)C2)n1.
What is the InChIKey of 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid?
The InChIKey is SFHWRFFOTYGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-3-4-10(5-14)12(15-8)16-6-11(7-16)9(2)13(17)18/h3-4,9,11H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid?
2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyano-6-methyl-2-pyridinyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).