3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid

C10H16N2O2 — CID 117042356

IUPAC3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
SMILESCN(c1cc[nH]c1)C(C)(C)CC(=O)O
InChIInChI=1S/C10H16N2O2/c1-10(2,6-9(13)14)12(3)8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14)
InChIKeyOJVNGHSERLNOJC-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.70
Rot. Bonds4

About 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid

3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid (PubChem CID 117042356) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
PubChem CID117042356
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid
SMILESCN(c1cc[nH]c1)C(C)(C)CC(=O)O
InChIInChI=1S/C10H16N2O2/c1-10(2,6-9(13)14)12(3)8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14)
InChIKeyOJVNGHSERLNOJC-UHFFFAOYSA-N
XLogP1.70
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic 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

3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
4-amino-N,4-dimethyl-N-(1H-pyrrol-3-yl)pentanamide
CID 115157553
3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
CID 117042389
N-methyl-N-prop-1-en-2-yl-1H-pyrrol-3-amine
CID 123405050
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
3-methyl-3-[methyl-(2-oxo-1,3-dihydroindol-5-yl)amino]butanoic acid
CID 117042344
3-methyl-3-[methyl-(2-methyl-3H-benzimidazol-5-yl)amino]butanoic acid
CID 117042372
3-[1,3-benzoxazol-6-yl(methyl)amino]-3-methylbutanoic acid
CID 117042368
3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
CID 117042364
4-[methyl(1H-pyrrol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 115165543
2-[methyl(1H-pyrrol-3-yl)amino]cyclopropane-1-carboxylic acid
CID 117042576
4-(2-aminoethyl)-N-methyl-N-(1H-pyrrol-3-yl)cyclohexane-1-carboxamide
CID 115151099

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid (CID 117042356) is 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid is CN(c1cc[nH]c1)C(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid?
The InChIKey is OJVNGHSERLNOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,6-9(13)14)12(3)8-4-5-11-7-8/h4-5,7,11H,6H2,1-3H3,(H,13,14).
What are the key properties of 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid?
3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl(1H-pyrrol-3-yl)amino]butanoic acid is sourced from PubChem (CID 117042356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).