3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H23NO4 — CID 3238015

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H23NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,11-14H,1-3,5-9H2,(H,17,18)(H,19,20)
InChIKeyHGLQREXPUNVVBE-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.87
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3238015) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3238015
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H23NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,11-14H,1-3,5-9H2,(H,17,18)(H,19,20)
InChIKeyHGLQREXPUNVVBE-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3238015) is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HGLQREXPUNVVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,11-14H,1-3,5-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3238015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).