3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO4 — CID 114465427

IUPAC3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9(2)8-20-6-5-16-14(17)12-10-3-4-11(7-10)13(12)15(18)19/h3-4,10-13H,1,5-8H2,2H3,(H,16,17)(H,18,19)
InChIKeyYXLIMASNXJMZRS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.22
Rot. Bonds7

About 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 114465427) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID114465427
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC=C(C)COCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C15H21NO4/c1-9(2)8-20-6-5-16-14(17)12-10-3-4-11(7-10)13(12)15(18)19/h3-4,10-13H,1,5-8H2,2H3,(H,16,17)(H,18,19)
InChIKeyYXLIMASNXJMZRS-UHFFFAOYSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-propan-2-yloxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 113449938
(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
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
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-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
(2R,3S)-3-[2-(dimethylsulfamoyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106334807
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
N-[2-(2-methylprop-2-enoxy)ethyl]-1,3-dioxane-2-carboxamide
CID 102849858
3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 48913394
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 114465427) is 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C=C(C)COCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YXLIMASNXJMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(2)8-20-6-5-16-14(17)12-10-3-4-11(7-10)13(12)15(18)19/h3-4,10-13H,1,5-8H2,2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 114465427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).