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

C14H17N3O2 — CID 64699609

IUPAC3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C14H17N3O2/c1-14(2,7-12(18)19)17-13-10(8-15)6-9-4-3-5-11(9)16-13/h6H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUWTNFHYTZNEUNG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds4

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

3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid (PubChem CID 64699609) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid
PubChem CID64699609
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)Nc1nc2c(cc1C#N)CCC2
InChIInChI=1S/C14H17N3O2/c1-14(2,7-12(18)19)17-13-10(8-15)6-9-4-3-5-11(9)16-13/h6H,3-5,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyUWTNFHYTZNEUNG-UHFFFAOYSA-N
XLogP2.11
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid (CID 64699609) is 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)Nc1nc2c(cc1C#N)CCC2.
What is the InChIKey of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is UWTNFHYTZNEUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,7-12(18)19)17-13-10(8-15)6-9-4-3-5-11(9)16-13/h6H,3-5,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid?
3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64699609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).