3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H17NO4 — CID 3243060

IUPAC3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1
InChIInChI=1S/C13H17NO4/c15-12(14-3-5-18-6-4-14)10-8-1-2-9(7-8)11(10)13(16)17/h1-2,8-11H,3-7H2,(H,16,17)
InChIKeyWLYUHCLZBSNNLJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.37
Rot. Bonds2

About 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3243060) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3243060
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1
InChIInChI=1S/C13H17NO4/c15-12(14-3-5-18-6-4-14)10-8-1-2-9(7-8)11(10)13(16)17/h1-2,8-11H,3-7H2,(H,16,17)
InChIKeyWLYUHCLZBSNNLJ-UHFFFAOYSA-N
XLogP0.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 651269
3-{[3-(Morpholin-4-yl)propyl]carbamoyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 648291
3-[4-(2-Hydroxyethyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3244451
3-(4-Methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2862553
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
(1R,2R,3R,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 49863507
Ethyl 3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58936971
ethyl (1S,2S,3S,4R)-3-(2-oxo-1,3-oxazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10869638
(1S,2R,3R,4S)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6354269
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60951543

Frequently Asked Questions

What is the IUPAC name of 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3243060) is 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCOCC1.
What is the InChIKey of 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WLYUHCLZBSNNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-12(14-3-5-18-6-4-14)10-8-1-2-9(7-8)11(10)13(16)17/h1-2,8-11H,3-7H2,(H,16,17).
What are the key properties of 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholine-4-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3243060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).