1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid

C12H20N2O4 — CID 119355311

IUPAC1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCNC(=O)CCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-2-6-13-10(15)3-4-11(16)14-7-5-9(8-14)12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyXIGWXOLBCRNIGY-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.23
Rot. Bonds6

About 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid

1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355311) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355311
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid
SMILESCCCNC(=O)CCC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-2-6-13-10(15)3-4-11(16)14-7-5-9(8-14)12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyXIGWXOLBCRNIGY-UHFFFAOYSA-N
XLogP0.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031058
1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 22322508
4-(3-methylpiperazin-1-yl)-4-oxo-N-propylbutanamide
CID 119579732
5-[(3R)-3-aminopyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 119412942
1-[4-(2,2-dimethylpropanoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 63031976
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63030606
(3S)-1-(3-acetamidopropanoyl)piperidine-3-carboxylic acid
CID 81125297
1-[(3-ethoxy-3-oxopropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031772
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
1-[5-(diethylamino)-5-oxopentanoyl]pyrrolidine-3-carboxylic acid
CID 119355055
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid (CID 119355311) is 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid is CCCNC(=O)CCC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XIGWXOLBCRNIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-2-6-13-10(15)3-4-11(16)14-7-5-9(8-14)12(17)18/h9H,2-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid?
1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-(propylamino)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).