2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid

C14H19NO3 — CID 114095399

IUPAC2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1C2C3CCC(C3)C12
InChIInChI=1S/C14H19NO3/c1-6(7(2)14(17)18)13(16)15-12-10-8-3-4-9(5-8)11(10)12/h8-12H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWTOLIZZUFUQPML-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.57
Rot. Bonds3

About 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid

2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid (PubChem CID 114095399) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid
PubChem CID114095399
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1C2C3CCC(C3)C12
InChIInChI=1S/C14H19NO3/c1-6(7(2)14(17)18)13(16)15-12-10-8-3-4-9(5-8)11(10)12/h8-12H,3-5H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWTOLIZZUFUQPML-UHFFFAOYSA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid (CID 114095399) is 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1C2C3CCC(C3)C12.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid?
The InChIKey is WTOLIZZUFUQPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-6(7(2)14(17)18)13(16)15-12-10-8-3-4-9(5-8)11(10)12/h8-12H,3-5H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid?
2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(3-tricyclo[3.2.1.02,4]octanylamino)but-2-enoic acid is sourced from PubChem (CID 114095399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).