3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H18N2O5 — CID 3148335

IUPAC3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)C1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1
InChIInChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)
InChIKeyCVEQOORAHGZDBO-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.64
Rot. Bonds3

About 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3148335) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3148335
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESNC(=O)C1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1
InChIInChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20)
InChIKeyCVEQOORAHGZDBO-UHFFFAOYSA-N
XLogP-0.64
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.64
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-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3148335) is 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is NC(=O)C1CCN(C(=O)C2C3C=CC(O3)C2C(=O)O)CC1.
What is the InChIKey of 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CVEQOORAHGZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c15-12(17)7-3-5-16(6-4-7)13(18)10-8-1-2-9(21-8)11(10)14(19)20/h1-2,7-11H,3-6H2,(H2,15,17)(H,19,20).
What are the key properties of 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3148335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).