4-(1-adamantylamino)-3-methylbut-2-enoic acid

C15H23NO2 — CID 103231282

IUPAC4-(1-adamantylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2/c1-10(2-14(17)18)9-16-15-6-11-3-12(7-15)5-13(4-11)8-15/h2,11-13,16H,3-9H2,1H3,(H,17,18)
InChIKeyHSYJFWKSEHNBJM-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.58
Rot. Bonds4

About 4-(1-adamantylamino)-3-methylbut-2-enoic acid

4-(1-adamantylamino)-3-methylbut-2-enoic acid (PubChem CID 103231282) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-methylbut-2-enoic acid
PubChem CID103231282
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4-(1-adamantylamino)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H23NO2/c1-10(2-14(17)18)9-16-15-6-11-3-12(7-15)5-13(4-11)8-15/h2,11-13,16H,3-9H2,1H3,(H,17,18)
InChIKeyHSYJFWKSEHNBJM-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-adamantylamino)-3-methylbut-2-enoic 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 4-(1-adamantylamino)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(1-adamantylamino)-3-methylbut-2-enoic acid (CID 103231282) is 4-(1-adamantylamino)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(1-adamantylamino)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylamino)-3-methylbut-2-enoic acid?
The InChIKey is HSYJFWKSEHNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10(2-14(17)18)9-16-15-6-11-3-12(7-15)5-13(4-11)8-15/h2,11-13,16H,3-9H2,1H3,(H,17,18).
What are the key properties of 4-(1-adamantylamino)-3-methylbut-2-enoic acid?
4-(1-adamantylamino)-3-methylbut-2-enoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).