(3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

C18H26BNO4 — CID 163303438

About (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

(3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 163303438) has the molecular formula C18H26BNO4 and a molecular weight of 331.22 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
• PubChem CID: 163303438
• Molecular Formula: C18H26BNO4
• Molecular Weight: 331.22 g/mol
• Exact Mass: 331.20
• IUPAC Name: (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
• SMILES: Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[C@@]1(O)CCN(C)C1=O
• InChI: InChI=1S/C18H26BNO4/c1-12-7-8-13(19-23-16(2,3)17(4,5)24-19)11-14(12)18(22)9-10-20(6)15(18)21/h7-8,11,22H,9-10H2,1-6H3/t18-/m0/s1
• InChIKey: BCTZZYDHBMPWHL-SFHVURJKSA-N
• XLogP: 1.34
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.22
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 163303438) is (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[C@@]1(O)CCN(C)C1=O.

What is the InChIKey of (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?

The InChIKey is BCTZZYDHBMPWHL-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26BNO4/c1-12-7-8-13(19-23-16(2,3)17(4,5)24-19)11-14(12)18(22)9-10-20(6)15(18)21/h7-8,11,22H,9-10H2,1-6H3/t18-/m0/s1.

What are the key properties of (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?

(3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 331.22 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-1-methyl-3-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).