4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

C13H24N2O3 — CID 122560579

IUPAC4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCCN1CCC(CN(CC)C(=O)CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-14-8-7-11(9-14)10-15(4-2)12(16)5-6-13(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyDFCUKNNSNDYDIZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.04
Rot. Bonds7

About 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid

4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (PubChem CID 122560579) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
PubChem CID122560579
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
SMILESCCN1CCC(CN(CC)C(=O)CCC(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-14-8-7-11(9-14)10-15(4-2)12(16)5-6-13(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyDFCUKNNSNDYDIZ-UHFFFAOYSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
CID 43578327
N-ethyl-N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]acetamide
CID 66567340
2-(1-ethyl-3-methylpiperidin-4-yl)acetic acid
CID 22103348
1-(1-ethylpyrrolidin-3-yl)propan-2-one
CID 91527917
5-(1-ethylpiperidin-4-yl)pentanoic acid
CID 165463146
2-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]acetic acid
CID 96554910
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
(3S)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-N-ethyl-3-pyrrol-1-yl-3-thiophen-2-ylpropanamide
CID 99792793
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-2-methylpropanamide;dihydrochloride
CID 119897569
2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]pentanedioic acid
CID 61205665
N-ethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-4-naphthalen-1-yl-4-oxobutanamide
CID 135105269
4-[(3S)-3-aminopyrrolidin-1-yl]-N,N-diethylbutanamide
CID 115302442

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid (CID 122560579) is 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is CCN1CCC(CN(CC)C(=O)CCC(=O)O)C1.
What is the InChIKey of 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is DFCUKNNSNDYDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-14-8-7-11(9-14)10-15(4-2)12(16)5-6-13(17)18/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid?
4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(1-ethylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122560579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).