(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C25H30N2O4 — CID 156612726

About (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 156612726) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

• Compound Name: (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
• PubChem CID: 156612726
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
• SMILES: C=C(C)C(=O)N1CCN(C(=O)[C@@H]2C3=C(CC(C)(C)CC3=O)O[C@H]2c2ccccc2)CC1
• InChI: InChI=1S/C25H30N2O4/c1-16(2)23(29)26-10-12-27(13-11-26)24(30)21-20-18(28)14-25(3,4)15-19(20)31-22(21)17-8-6-5-7-9-17/h5-9,21-22H,1,10-15H2,2-4H3/t21-,22+/m1/s1
• InChIKey: UXEQTMWXNWDIJD-YADHBBJMSA-N
• XLogP: 3.26
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?

The IUPAC name of (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 156612726) is (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

What is the SMILES notation for (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?

The canonical SMILES for (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is C=C(C)C(=O)N1CCN(C(=O)[C@@H]2C3=C(CC(C)(C)CC3=O)O[C@H]2c2ccccc2)CC1.

What is the InChIKey of (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?

The InChIKey is UXEQTMWXNWDIJD-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)23(29)26-10-12-27(13-11-26)24(30)21-20-18(28)14-25(3,4)15-19(20)31-22(21)17-8-6-5-7-9-17/h5-9,21-22H,1,10-15H2,2-4H3/t21-,22+/m1/s1.

What are the key properties of (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?

(2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 422.53 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-6,6-dimethyl-3-[4-(2-methylprop-2-enoyl)piperazine-1-carbonyl]-2-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 156612726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).