2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

C12H22N2O3 — CID 65297555

IUPAC2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESCN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17)9-10(15)14-6-4-5-13(3)7-8-14/h4-9H2,1-3H3,(H,16,17)
InChIKeyVUQORCDOBNJENU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.65
Rot. Bonds3

About 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid

2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (PubChem CID 65297555) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
PubChem CID65297555
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid
SMILESCN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-12(2,11(16)17)9-10(15)14-6-4-5-13(3)7-8-14/h4-9H2,1-3H3,(H,16,17)
InChIKeyVUQORCDOBNJENU-UHFFFAOYSA-N
XLogP0.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302083
2,2-dimethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 65302612
4-(8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65299813
4-(3,3-dimethylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65300164
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
3-(tert-butylamino)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 60851640
3-hydroxy-3-methyl-4-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 66001998
4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 116991467
4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302753
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
2,2-dimethyl-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid
CID 113405891

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid (CID 65297555) is 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is CN1CCCN(C(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
The InChIKey is VUQORCDOBNJENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-12(2,11(16)17)9-10(15)14-6-4-5-13(3)7-8-14/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid?
2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(4-methyl-1,4-diazepan-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 65297555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).