3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H13NO4 — CID 6467376

IUPAC3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCNC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C11H13NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2-4,6-9H,1,5H2,(H,12,13)(H,14,15)
InChIKeyVBBFSQDQRJNHTD-UHFFFAOYSA-N
MW223.22 g/mol
LogP-0.40
Rot. Bonds4

About 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6467376) has the molecular formula C11H13NO4 and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6467376
Molecular FormulaC11H13NO4
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=CCNC(=O)C1C2C=CC(C1C(=O)O)O2
InChIInChI=1S/C11H13NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2-4,6-9H,1,5H2,(H,12,13)(H,14,15)
InChIKeyVBBFSQDQRJNHTD-UHFFFAOYSA-N
XLogP-0.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity363

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-{[2-(Cyclohex-1-en-1-yl)ethyl]carbamoyl}-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931752
(1S,4R)-3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;N-methylmethanamine
CID 49796886
7-Oxabicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(aminocarbonyl)-, ammonium salt (1:1)
CID 13251291
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-Carbamoyl-piperidine-1-carbonyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3148335
3-(Morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
4-Oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic
CID 129752221
3-Carbamoyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 191559
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

Frequently Asked Questions

What is the IUPAC name of 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6467376) is 3-(prop-2-enylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=CCNC(=O)C1C2C=CC(C1C(=O)O)O2.
What is the InChIKey of 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VBBFSQDQRJNHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-2-5-12-10(13)8-6-3-4-7(16-6)9(8)11(14)15/h2-4,6-9H,1,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 223.22 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Prop-2-en-1-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6467376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).