(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one

C29H40BNO4 — CID 58237932

IUPAC(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one
SMILESC[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C29H40BNO4/c1-21(22-13-15-24(16-14-22)30-34-27(4,5)28(6,7)35-30)31-18-17-29(19-25(31)32,20-26(2,3)33)23-11-9-8-10-12-23/h8-16,21,33H,17-20H2,1-7H3/t21-,29-/m0/s1
InChIKeyVWJJWNYCDRZQKW-LGGPFLRQSA-N
MW477.45 g/mol
LogP4.77
Rot. Bonds6

About (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one

(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one (PubChem CID 58237932) has the molecular formula C29H40BNO4 and a molecular weight of 477.45 g/mol. Its IUPAC name is (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one
PubChem CID58237932
Molecular FormulaC29H40BNO4
Molecular Weight477.45 g/mol
Exact Mass477.31
IUPAC Name(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one
SMILESC[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C29H40BNO4/c1-21(22-13-15-24(16-14-22)30-34-27(4,5)28(6,7)35-30)31-18-17-29(19-25(31)32,20-26(2,3)33)23-11-9-8-10-12-23/h8-16,21,33H,17-20H2,1-7H3/t21-,29-/m0/s1
InChIKeyVWJJWNYCDRZQKW-LGGPFLRQSA-N
XLogP4.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one?
The IUPAC name of (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one (CID 58237932) is (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one.
What is the SMILES notation for (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one?
The canonical SMILES for (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one is C[C@@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)CC1=O.
What is the InChIKey of (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one?
The InChIKey is VWJJWNYCDRZQKW-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H40BNO4/c1-21(22-13-15-24(16-14-22)30-34-27(4,5)28(6,7)35-30)31-18-17-29(19-25(31)32,20-26(2,3)33)23-11-9-8-10-12-23/h8-16,21,33H,17-20H2,1-7H3/t21-,29-/m0/s1.
What are the key properties of (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one?
(4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one has a molecular weight of 477.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]piperidin-2-one is sourced from PubChem (CID 58237932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).