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

C14H22N4O3 — CID 62935090

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

5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62935090) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 62935090
• Molecular Formula: C14H22N4O3
• Molecular Weight: 294.35 g/mol
• Exact Mass: 294.17
• IUPAC Name: 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CN(Cc1nnc2n1CCC2)C(=O)CC(C)(C)CC(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-14(2,8-13(20)21)7-12(19)17(3)9-11-16-15-10-5-4-6-18(10)11/h4-9H2,1-3H3,(H,20,21)
• InChIKey: RLEODXBTARJALM-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 88.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.35
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid (CID 62935090) is 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid.

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

The canonical SMILES for 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid is CN(Cc1nnc2n1CCC2)C(=O)CC(C)(C)CC(=O)O.

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

The InChIKey is RLEODXBTARJALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,8-13(20)21)7-12(19)17(3)9-11-16-15-10-5-4-6-18(10)11/h4-9H2,1-3H3,(H,20,21).

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

5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62935090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).