5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

C14H20N4O4 — CID 58958688

IUPAC5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1n[nH]nc1C(=O)O
InChIInChI=1S/C14H20N4O4/c1-4-14(2,3)11(19)12(20)18-7-5-6-8(18)9-10(13(21)22)16-17-15-9/h8H,4-7H2,1-3H3,(H,21,22)(H,15,16,17)
InChIKeyHMZIIGHYXWHQDF-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.17
Rot. Bonds5

About 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid

5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (PubChem CID 58958688) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
PubChem CID58958688
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1n[nH]nc1C(=O)O
InChIInChI=1S/C14H20N4O4/c1-4-14(2,3)11(19)12(20)18-7-5-6-8(18)9-10(13(21)22)16-17-15-9/h8H,4-7H2,1-3H3,(H,21,22)(H,15,16,17)
InChIKeyHMZIIGHYXWHQDF-UHFFFAOYSA-N
XLogP1.17
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid (CID 58958688) is 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is CCC(C)(C)C(=O)C(=O)N1CCCC1c1n[nH]nc1C(=O)O.
What is the InChIKey of 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
The InChIKey is HMZIIGHYXWHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-4-14(2,3)11(19)12(20)18-7-5-6-8(18)9-10(13(21)22)16-17-15-9/h8H,4-7H2,1-3H3,(H,21,22)(H,15,16,17).
What are the key properties of 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid?
5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 58958688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).