1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid

C13H24N2O3 — CID 63031858

IUPAC1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)C(=O)CCCN1CCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-15(4-2)12(16)6-5-8-14-9-7-11(10-14)13(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyUFXQCDIFYANIGA-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.04
Rot. Bonds7

About 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid

1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031858) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid
PubChem CID63031858
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid
SMILESCCN(CC)C(=O)CCCN1CCC(C(=O)O)C1
InChIInChI=1S/C13H24N2O3/c1-3-15(4-2)12(16)6-5-8-14-9-7-11(10-14)13(17)18/h11H,3-10H2,1-2H3,(H,17,18)
InChIKeyUFXQCDIFYANIGA-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-[(3S)-3-aminopyrrolidin-1-yl]-N,N-diethylbutanamide
CID 115302442
4-(4-amino-3-ethylpiperidin-1-yl)-N,N-diethylbutanamide
CID 81458870
1-[5-(diethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 119355055
1-(3-methoxypropyl)pyrrolidine-3-carboxylic acid
CID 63032422
methyl (3S)-1-[4-(diethylamino)-4-oxobutyl]piperidine-3-carboxylate
CID 115537485
1-[2-(diethylamino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 43385879
N,N-diethyl-4-[3-(2-hydroxyethyl)piperidin-1-yl]butanamide
CID 62356650
4-[2-(aminomethyl)morpholin-4-yl]-N,N-diethylbutanamide
CID 114398814
1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63030679
(3S)-1-(2-chloroethyl)pyrrolidine-3-carboxylic acid
CID 121473496
1-[2-[benzyl(ethyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63032577
1-(3-pyrrol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 67087121

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid (CID 63031858) is 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid is CCN(CC)C(=O)CCCN1CCC(C(=O)O)C1.
What is the InChIKey of 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UFXQCDIFYANIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-15(4-2)12(16)6-5-8-14-9-7-11(10-14)13(17)18/h11H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid?
1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic 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 1-[4-(diethylamino)-4-oxobutyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).