5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

C14H22N4O3 — CID 62935080

About 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid

5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62935080) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 62935080
• Molecular Formula: C14H22N4O3
• Molecular Weight: 294.36 g/mol
• Exact Mass: 294.17
• IUPAC Name: 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(NC(=O)CC(C)(C)CC(=O)O)c1nnc2n1CCC2
• InChI: InChI=1S/C14H22N4O3/c1-9(13-17-16-10-5-4-6-18(10)13)15-11(19)7-14(2,3)8-12(20)21/h9H,4-8H2,1-3H3,(H,15,19)(H,20,21)
• InChIKey: ULZWPPRASSYYAU-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.36
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid (CID 62935080) is 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is CC(NC(=O)CC(C)(C)CC(=O)O)c1nnc2n1CCC2.

What is the InChIKey of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is ULZWPPRASSYYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(13-17-16-10-5-4-6-18(10)13)15-11(19)7-14(2,3)8-12(20)21/h9H,4-8H2,1-3H3,(H,15,19)(H,20,21).

What are the key properties of 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid?

5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 294.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62935080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).