2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid

C14H17N3O2 — CID 65226430

IUPAC2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc2c(cc1C#N)CCC2)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-2-9(14(18)19)8-16-13-11(7-15)6-10-4-3-5-12(10)17-13/h6,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyHCVABSDBAWWKFN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.96
Rot. Bonds5

About 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid

2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid (PubChem CID 65226430) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
PubChem CID65226430
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
SMILESCCC(CNc1nc2c(cc1C#N)CCC2)C(=O)O
InChIInChI=1S/C14H17N3O2/c1-2-9(14(18)19)8-16-13-11(7-15)6-10-4-3-5-12(10)17-13/h6,9H,2-5,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyHCVABSDBAWWKFN-UHFFFAOYSA-N
XLogP1.96
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid (CID 65226430) is 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid is CCC(CNc1nc2c(cc1C#N)CCC2)C(=O)O.
What is the InChIKey of 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid?
The InChIKey is HCVABSDBAWWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-9(14(18)19)8-16-13-11(7-15)6-10-4-3-5-12(10)17-13/h6,9H,2-5,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid?
2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).