2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid

C12H24N2O2 — CID 115220913

IUPAC2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
SMILESCC(CCNCCC1CCN(C)C1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-10(12(15)16)3-6-13-7-4-11-5-8-14(2)9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyQFMMRGLOMUQGBX-UHFFFAOYSA-N
MW228.34 g/mol
LogP1.03
Rot. Bonds7

About 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid

2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid (PubChem CID 115220913) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
PubChem CID115220913
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
SMILESCC(CCNCCC1CCN(C)C1)C(=O)O
InChIInChI=1S/C12H24N2O2/c1-10(12(15)16)3-6-13-7-4-11-5-8-14(2)9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16)
InChIKeyQFMMRGLOMUQGBX-UHFFFAOYSA-N
XLogP1.03
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(1-methylpyrrolidine-3-carbonyl)amino]butanoic acid
CID 80539207
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243109
2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
CID 115179485
3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
CID 115252234
N-ethyl-N'-[2-(1-methylpyrrolidin-3-yl)ethyl]ethane-1,2-diamine
CID 115206064
2-methyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115219639
3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220444
4-(cyclopentylmethylamino)-2-methylbutanoic acid
CID 115220780
4-(cyclobutylmethylamino)-2-methylbutanoic acid
CID 115220789
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
CID 115251067
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid (CID 115220913) is 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid is CC(CCNCCC1CCN(C)C1)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
The InChIKey is QFMMRGLOMUQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10(12(15)16)3-6-13-7-4-11-5-8-14(2)9-11/h10-11,13H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid?
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 115220913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).