2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid

C16H19N3O2 — CID 79812717

IUPAC2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cn2ccccc2c1C#N)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-3-16(4-2,15(20)21)18-10-12-11-19-8-6-5-7-14(19)13(12)9-17/h5-8,11,18H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyYIZCIIUXPZTAOK-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.54
Rot. Bonds6

About 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid

2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid (PubChem CID 79812717) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
PubChem CID79812717
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cn2ccccc2c1C#N)C(=O)O
InChIInChI=1S/C16H19N3O2/c1-3-16(4-2,15(20)21)18-10-12-11-19-8-6-5-7-14(19)13(12)9-17/h5-8,11,18H,3-4,10H2,1-2H3,(H,20,21)
InChIKeyYIZCIIUXPZTAOK-UHFFFAOYSA-N
XLogP2.54
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid (CID 79812717) is 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid is CCC(CC)(NCc1cn2ccccc2c1C#N)C(=O)O.
What is the InChIKey of 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid?
The InChIKey is YIZCIIUXPZTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-16(4-2,15(20)21)18-10-12-11-19-8-6-5-7-14(19)13(12)9-17/h5-8,11,18H,3-4,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid?
2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79812717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).