3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO4 — CID 11837919

IUPAC3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CC(C)CN(C(=O)C2C3C=CC(O3)C2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-8-5-9(2)7-16(6-8)14(17)12-10-3-4-11(20-10)13(12)15(18)19/h3-4,8-13H,5-7H2,1-2H3,(H,18,19)
InChIKeyGDAJCPLHUXCKJS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.15
Rot. Bonds2

About 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11837919) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11837919
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1CC(C)CN(C(=O)C2C3C=CC(O3)C2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-8-5-9(2)7-16(6-8)14(17)12-10-3-4-11(20-10)13(12)15(18)19/h3-4,8-13H,5-7H2,1-2H3,(H,18,19)
InChIKeyGDAJCPLHUXCKJS-UHFFFAOYSA-N
XLogP1.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11837919) is 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1CC(C)CN(C(=O)C2C3C=CC(O3)C2C(=O)O)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GDAJCPLHUXCKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8-5-9(2)7-16(6-8)14(17)12-10-3-4-11(20-10)13(12)15(18)19/h3-4,8-13H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11837919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).