3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H24N2O4 — CID 648291

IUPAC3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C16H24N2O4/c19-15(17-4-1-5-18-6-8-22-9-7-18)13-11-2-3-12(10-11)14(13)16(20)21/h2-3,11-14H,1,4-10H2,(H,17,19)(H,20,21)
InChIKeyFIWQFRKYOLVSGR-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.35
Rot. Bonds6

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

3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 648291) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID648291
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C16H24N2O4/c19-15(17-4-1-5-18-6-8-22-9-7-18)13-11-2-3-12(10-11)14(13)16(20)21/h2-3,11-14H,1,4-10H2,(H,17,19)(H,20,21)
InChIKeyFIWQFRKYOLVSGR-UHFFFAOYSA-N
XLogP0.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 648291) is 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)NCCCN1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FIWQFRKYOLVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c19-15(17-4-1-5-18-6-8-22-9-7-18)13-11-2-3-12(10-11)14(13)16(20)21/h2-3,11-14H,1,4-10H2,(H,17,19)(H,20,21).
What are the key properties of 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 308.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 648291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).