3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H21NO4 — CID 2931752

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)
InChIKeyDHYQIKJQFFCKFX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.65
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2931752) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2931752
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)
InChIKeyDHYQIKJQFFCKFX-UHFFFAOYSA-N
XLogP1.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-{[(2-Cyclohex-1-en-1-ylethyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3238015
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
methanamine;(1S,4R)-3-(methylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49796894
2-(Butylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 245793
3-(4-Carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335
3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6467376
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 240667
7-Oxabicyclo[2.2.1]hept-5-ene-2-carboxylicacid, 3-[[(1,1-dimethylethyl)amino]carbonyl]-
CID 245792
3-(Heptan-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3439579
3-[(Tetrahydrofuran-2-ylmethyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3616929
3-[N-(2-ethylhexyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4050889
3-(Hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 73136003

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2931752) is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DHYQIKJQFFCKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.65, 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]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2931752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).