3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H13NO5 — CID 54868014

IUPAC3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H13NO5/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(16)17/h1-2,5-6,8-9H,3-4H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGBKKYHOZTMXKEJ-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.29
Rot. Bonds4

About 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 54868014) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID54868014
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H13NO5/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(16)17/h1-2,5-6,8-9H,3-4H2,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGBKKYHOZTMXKEJ-UHFFFAOYSA-N
XLogP-0.29
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-{[3-(2-Oxopyrrolidin-1-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17381921
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064726
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648291
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-(2-Hydroxy-ethylcarbamoyl)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3133168
3-[(Tetrahydro-furan-2-ylmethyl)-carbamoyl]-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3154342
3-[N-(2-morpholin-4-ylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic ac id
CID 3173104

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 54868014) is 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GBKKYHOZTMXKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(16)17/h1-2,5-6,8-9H,3-4H2,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 54868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).