6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid

C15H19NO8 — CID 142632198

IUPAC6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
SMILESCC(CO)NC(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C15H19NO8/c1-5(4-17)16-12(18)8-6-2-3-7(9(8)13(19)20)11(15(23)24)10(6)14(21)22/h2-3,5-11,17H,4H2,1H3,(H,16,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyXJIXGAIPSNUHPI-UHFFFAOYSA-N
MW341.32 g/mol
LogP-0.98
Rot. Bonds6

About 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid

6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid (PubChem CID 142632198) has the molecular formula C15H19NO8 and a molecular weight of 341.32 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
PubChem CID142632198
Molecular FormulaC15H19NO8
Molecular Weight341.32 g/mol
Exact Mass341.11
IUPAC Name6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid
SMILESCC(CO)NC(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O
InChIInChI=1S/C15H19NO8/c1-5(4-17)16-12(18)8-6-2-3-7(9(8)13(19)20)11(15(23)24)10(6)14(21)22/h2-3,5-11,17H,4H2,1H3,(H,16,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyXJIXGAIPSNUHPI-UHFFFAOYSA-N
XLogP-0.98
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The IUPAC name of 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid (CID 142632198) is 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid.
What is the SMILES notation for 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The canonical SMILES for 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid is CC(CO)NC(=O)C1C2C=CC(C(C(=O)O)C2C(=O)O)C1C(=O)O.
What is the InChIKey of 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
The InChIKey is XJIXGAIPSNUHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO8/c1-5(4-17)16-12(18)8-6-2-3-7(9(8)13(19)20)11(15(23)24)10(6)14(21)22/h2-3,5-11,17H,4H2,1H3,(H,16,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid?
6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid has a molecular weight of 341.32 g/mol, XLogP of -0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropan-2-ylcarbamoyl)bicyclo[2.2.2]oct-7-ene-2,3,5-tricarboxylic acid is sourced from PubChem (CID 142632198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).