3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16N2O4 — CID 43529038

IUPAC3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCNC(=O)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-13-8(15)5-14-11(16)9-6-2-3-7(4-6)10(9)12(17)18/h2-3,6-7,9-10H,4-5H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyVTKFEIYTGIMLLU-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.63
Rot. Bonds4

About 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 43529038) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID43529038
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCNC(=O)CNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-13-8(15)5-14-11(16)9-6-2-3-7(4-6)10(9)12(17)18/h2-3,6-7,9-10H,4-5H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyVTKFEIYTGIMLLU-UHFFFAOYSA-N
XLogP-0.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.63
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-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100730550
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-[[(2S)-2-hydroxypropyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 107214745
3-[(2-methylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113463671
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
3-[(1-methylcyclohexyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 103750550
(2R,3S)-3-[(1-ethylcyclopropyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114099270
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106334807

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 43529038) is 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CNC(=O)CNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VTKFEIYTGIMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-13-8(15)5-14-11(16)9-6-2-3-7(4-6)10(9)12(17)18/h2-3,6-7,9-10H,4-5H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-2-oxoethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 43529038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).