4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C16H23NO3 — CID 76992940

IUPAC4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO3/c1-8(9(2)16(19)20)15(18)17-14-12-4-10-3-11(6-12)7-13(14)5-10/h10-14H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDUPWZRZXFZVIPY-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.35
Rot. Bonds3

About 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992940) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992940
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO3/c1-8(9(2)16(19)20)15(18)17-14-12-4-10-3-11(6-12)7-13(14)5-10/h10-14H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDUPWZRZXFZVIPY-UHFFFAOYSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-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-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992940) is 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is DUPWZRZXFZVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-8(9(2)16(19)20)15(18)17-14-12-4-10-3-11(6-12)7-13(14)5-10/h10-14H,3-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-adamantylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).