3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid

C12H13N3O2 — CID 62924637

IUPAC3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid
SMILESN#Cc1cc(N(CCC(=O)O)C2CC2)ccn1
InChIInChI=1S/C12H13N3O2/c13-8-9-7-11(3-5-14-9)15(10-1-2-10)6-4-12(16)17/h3,5,7,10H,1-2,4,6H2,(H,16,17)
InChIKeySWCIJODMRBWZOH-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.40
Rot. Bonds5

About 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid

3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid (PubChem CID 62924637) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid
PubChem CID62924637
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid
SMILESN#Cc1cc(N(CCC(=O)O)C2CC2)ccn1
InChIInChI=1S/C12H13N3O2/c13-8-9-7-11(3-5-14-9)15(10-1-2-10)6-4-12(16)17/h3,5,7,10H,1-2,4,6H2,(H,16,17)
InChIKeySWCIJODMRBWZOH-UHFFFAOYSA-N
XLogP1.40
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid (CID 62924637) is 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid is N#Cc1cc(N(CCC(=O)O)C2CC2)ccn1.
What is the InChIKey of 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid?
The InChIKey is SWCIJODMRBWZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-9-7-11(3-5-14-9)15(10-1-2-10)6-4-12(16)17/h3,5,7,10H,1-2,4,6H2,(H,16,17).
What are the key properties of 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid?
3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-pyridinyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 62924637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).