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

C11H20N2O3 — CID 115163740

IUPAC4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCN1CCC(CCNC(=O)CCC(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-13-7-5-9(8-13)4-6-12-10(14)2-3-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyXLXAEGARBJHSQY-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds6

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

4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 115163740) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
PubChem CID115163740
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
SMILESCN1CCC(CCNC(=O)CCC(=O)O)C1
InChIInChI=1S/C11H20N2O3/c1-13-7-5-9(8-13)4-6-12-10(14)2-3-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16)
InChIKeyXLXAEGARBJHSQY-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 114515725
3-amino-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
CID 115153050
4-(2-cyclohexylethylamino)-4-oxobutanoic acid
CID 60919559
N'-[2-(1-methylpyrrolidin-3-yl)ethyl]oxamide
CID 115192169
2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
CID 115179485
3-(tert-butylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 114515771
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 113267480
4-amino-4-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]pentanamide
CID 115740935
4-amino-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865945
1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 115183879
3-[[2-(1-methylpiperidin-3-yl)acetyl]amino]propanoic acid
CID 110837529
2-amino-3-hydroxy-N-[2-(1-methylpyrrolidin-3-yl)ethyl]propanamide
CID 115180122

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid (CID 115163740) is 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid is CN1CCC(CCNC(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is XLXAEGARBJHSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-13-7-5-9(8-13)4-6-12-10(14)2-3-11(15)16/h9H,2-8H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115163740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).