(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C14H20N2O4 — CID 124713675

IUPAC(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H20N2O4/c17-13(15-16-5-7-20-8-6-16)11-9-1-3-10(4-2-9)12(11)14(18)19/h1,3,9-12H,2,4-8H2,(H,15,17)(H,18,19)/t9-,10-,11+,12+/m0/s1
InChIKeyFZGXONSIECFBAS-NNYUYHANSA-N
MW280.32 g/mol
LogP0.26
Rot. Bonds3

About (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 124713675) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID124713675
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C14H20N2O4/c17-13(15-16-5-7-20-8-6-16)11-9-1-3-10(4-2-9)12(11)14(18)19/h1,3,9-12H,2,4-8H2,(H,15,17)(H,18,19)/t9-,10-,11+,12+/m0/s1
InChIKeyFZGXONSIECFBAS-NNYUYHANSA-N
XLogP0.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 124713675) is (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)NN2CCOCC2)[C@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is FZGXONSIECFBAS-NNYUYHANSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-13(15-16-5-7-20-8-6-16)11-9-1-3-10(4-2-9)12(11)14(18)19/h1,3,9-12H,2,4-8H2,(H,15,17)(H,18,19)/t9-,10-,11+,12+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-(morpholin-4-ylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 124713675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).