1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone

C22H32BNO3 — CID 172552427

IUPAC1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1
InChIInChI=1S/C22H32BNO3/c1-15(25)16-10-12-24(13-11-16)20-9-6-17-14-18(7-8-19(17)20)23-26-21(2,3)22(4,5)27-23/h7-8,14,16,20H,6,9-13H2,1-5H3
InChIKeyLWNTXSQXELKDJR-UHFFFAOYSA-N
MW369.31 g/mol
LogP3.27
Rot. Bonds3

About 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone

1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone (PubChem CID 172552427) has the molecular formula C22H32BNO3 and a molecular weight of 369.31 g/mol. Its IUPAC name is 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone
PubChem CID172552427
Molecular FormulaC22H32BNO3
Molecular Weight369.31 g/mol
Exact Mass369.25
IUPAC Name1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1
InChIInChI=1S/C22H32BNO3/c1-15(25)16-10-12-24(13-11-16)20-9-6-17-14-18(7-8-19(17)20)23-26-21(2,3)22(4,5)27-23/h7-8,14,16,20H,6,9-13H2,1-5H3
InChIKeyLWNTXSQXELKDJR-UHFFFAOYSA-N
XLogP3.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone (CID 172552427) is 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone is CC(=O)C1CCN(C2CCc3cc(B4OC(C)(C)C(C)(C)O4)ccc32)CC1.
What is the InChIKey of 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone?
The InChIKey is LWNTXSQXELKDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO3/c1-15(25)16-10-12-24(13-11-16)20-9-6-17-14-18(7-8-19(17)20)23-26-21(2,3)22(4,5)27-23/h7-8,14,16,20H,6,9-13H2,1-5H3.
What are the key properties of 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone?
1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone has a molecular weight of 369.31 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]piperidin-4-yl]ethanone is sourced from PubChem (CID 172552427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).