4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid

C20H31N3O5 — CID 15887958

IUPAC4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)CCC1=O
InChIInChI=1S/C20H31N3O5/c24-17-7-11-23(13-16(17)20(27)28)19(26)15-2-1-10-22(12-15)18(25)4-3-14-5-8-21-9-6-14/h14-16,21H,1-13H2,(H,27,28)
InChIKeyYFEFXIJHEGDAHU-UHFFFAOYSA-N
MW393.48 g/mol
LogP0.51
Rot. Bonds5

About 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid

4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 15887958) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID15887958
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Name4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)CCC1=O
InChIInChI=1S/C20H31N3O5/c24-17-7-11-23(13-16(17)20(27)28)19(26)15-2-1-10-22(12-15)18(25)4-3-14-5-8-21-9-6-14/h14-16,21H,1-13H2,(H,27,28)
InChIKeyYFEFXIJHEGDAHU-UHFFFAOYSA-N
XLogP0.51
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (CID 15887958) is 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is O=C(O)C1CN(C(=O)C2CCCN(C(=O)CCC3CCNCC3)C2)CCC1=O.
What is the InChIKey of 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is YFEFXIJHEGDAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c24-17-7-11-23(13-16(17)20(27)28)19(26)15-2-1-10-22(12-15)18(25)4-3-14-5-8-21-9-6-14/h14-16,21H,1-13H2,(H,27,28).
What are the key properties of 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 15887958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).