2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid

C14H21N3O3 — CID 114397968

IUPAC2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid
SMILESCC(C)(CCn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-14(2,13(19)20)5-8-17-12(18)9-11(10-15-17)16-6-3-4-7-16/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyBUMVSDACQSYJAN-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.34
Rot. Bonds5

About 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid

2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid (PubChem CID 114397968) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid
PubChem CID114397968
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid
SMILESCC(C)(CCn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-14(2,13(19)20)5-8-17-12(18)9-11(10-15-17)16-6-3-4-7-16/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyBUMVSDACQSYJAN-UHFFFAOYSA-N
XLogP1.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid (CID 114397968) is 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid is CC(C)(CCn1ncc(N2CCCC2)cc1=O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid?
The InChIKey is BUMVSDACQSYJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,13(19)20)5-8-17-12(18)9-11(10-15-17)16-6-3-4-7-16/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid?
2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)butanoic acid is sourced from PubChem (CID 114397968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).