2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid

C12H18N2O3 — CID 115165275

IUPAC2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc[nH]1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-10(15)14(3)8-9-5-4-6-13-9/h4-6,13H,7-8H2,1-3H3,(H,16,17)
InChIKeyNOEYFNZDBMTPSA-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.47
Rot. Bonds5

About 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid

2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid (PubChem CID 115165275) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
PubChem CID115165275
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
SMILESCN(Cc1ccc[nH]1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-10(15)14(3)8-9-5-4-6-13-9/h4-6,13H,7-8H2,1-3H3,(H,16,17)
InChIKeyNOEYFNZDBMTPSA-UHFFFAOYSA-N
XLogP1.47
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-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-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
N-benzyl-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690806
2,2-dimethyl-4-[methyl(pyridin-2-ylmethyl)amino]-4-oxobutanoic acid
CID 65302187
3-(hydroxymethyl)-N-methyl-N-(1H-pyrrol-2-ylmethyl)oxetane-3-carboxamide
CID 115185388
3-[methyl(1H-pyrrol-2-ylmethyl)carbamoyl]oxetane-3-carboxylic acid
CID 115185011
(1R)-2,2-difluoro-N,1-dimethyl-N-(1H-pyrrol-2-ylmethyl)cyclopropane-1-carboxamide
CID 164639298
3-amino-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115153081
2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 65302126
4-(2-hydroxyethyl)-N-methyl-N-(1H-pyrrol-2-ylmethyl)cyclohexane-1-carboxamide
CID 115151023
ethyl 2-[methyl(1H-pyrrol-2-ylmethyl)amino]acetate
CID 115257431
3-chloro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162696
4-[(5-cyano-2-fluorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302758

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid (CID 115165275) is 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid is CN(Cc1ccc[nH]1)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid?
The InChIKey is NOEYFNZDBMTPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(2,11(16)17)7-10(15)14(3)8-9-5-4-6-13-9/h4-6,13H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115165275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).