(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C33H40BNO4 — CID 145440096

IUPAC(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCC1(C)OB(c2ccc(C(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C33H40BNO4/c1-32(2)33(3,4)39-34(38-32)29-17-15-28(16-18-29)30(27-13-9-6-10-14-27)31(36)37-24-26-19-21-35(22-20-26)23-25-11-7-5-8-12-25/h5-18,26,30H,19-24H2,1-4H3
InChIKeyAWRSIBWSNJUIEM-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.57
Rot. Bonds8

About (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 145440096) has the molecular formula C33H40BNO4 and a molecular weight of 525.50 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID145440096
Molecular FormulaC33H40BNO4
Molecular Weight525.50 g/mol
Exact Mass525.31
IUPAC Name(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCC1(C)OB(c2ccc(C(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C33H40BNO4/c1-32(2)33(3,4)39-34(38-32)29-17-15-28(16-18-29)30(27-13-9-6-10-14-27)31(36)37-24-26-19-21-35(22-20-26)23-25-11-7-5-8-12-25/h5-18,26,30H,19-24H2,1-4H3
InChIKeyAWRSIBWSNJUIEM-UHFFFAOYSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
2-[(1-benzylpiperidin-4-yl)methyl]propanedioate;hydrochloride
CID 18386676
1'-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 133058584
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 10344222
4-(ethoxymethyl)-4-(2-phenylethyl)-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidine
CID 140909132
propan-2-yl 1-benzylpiperidine-4-carboxylate
CID 83983156
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 145440096) is (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CC1(C)OB(c2ccc(C(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)cc2)OC1(C)C.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is AWRSIBWSNJUIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BNO4/c1-32(2)33(3,4)39-34(38-32)29-17-15-28(16-18-29)30(27-13-9-6-10-14-27)31(36)37-24-26-19-21-35(22-20-26)23-25-11-7-5-8-12-25/h5-18,26,30H,19-24H2,1-4H3.
What are the key properties of (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
(1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 525.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl 2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 145440096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).