3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

C16H21N3O4 — CID 86283510

IUPAC3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C16H21N3O4/c1-11(2)4-6-16(15(22)23)5-3-7-19(9-16)14(21)12-8-17-10-18-13(12)20/h4,8,10H,3,5-7,9H2,1-2H3,(H,22,23)(H,17,18,20)
InChIKeyDYNABPSIBIEMMC-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.43
Rot. Bonds4

About 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 86283510) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID86283510
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C16H21N3O4/c1-11(2)4-6-16(15(22)23)5-3-7-19(9-16)14(21)12-8-17-10-18-13(12)20/h4,8,10H,3,5-7,9H2,1-2H3,(H,22,23)(H,17,18,20)
InChIKeyDYNABPSIBIEMMC-UHFFFAOYSA-N
XLogP1.43
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (CID 86283510) is 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(C(=O)c2cnc[nH]c2=O)C1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is DYNABPSIBIEMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-11(2)4-6-16(15(22)23)5-3-7-19(9-16)14(21)12-8-17-10-18-13(12)20/h4,8,10H,3,5-7,9H2,1-2H3,(H,22,23)(H,17,18,20).
What are the key properties of 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-1-(6-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 86283510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).