4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C21H34BNO5 — CID 170706091

IUPAC4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCOc1cc(N2CCC(C(OC)OC)CC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BNO5/c1-20(2)21(3,4)28-22(27-20)17-9-8-16(14-18(17)24-5)23-12-10-15(11-13-23)19(25-6)26-7/h8-9,14-15,19H,10-13H2,1-7H3
InChIKeyDXELKRHZHMUUPI-UHFFFAOYSA-N
MW391.32 g/mol
LogP2.83
Rot. Bonds6

About 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 170706091) has the molecular formula C21H34BNO5 and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID170706091
Molecular FormulaC21H34BNO5
Molecular Weight391.32 g/mol
Exact Mass391.25
IUPAC Name4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESCOc1cc(N2CCC(C(OC)OC)CC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BNO5/c1-20(2)21(3,4)28-22(27-20)17-9-8-16(14-18(17)24-5)23-12-10-15(11-13-23)19(25-6)26-7/h8-9,14-15,19H,10-13H2,1-7H3
InChIKeyDXELKRHZHMUUPI-UHFFFAOYSA-N
XLogP2.83
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 170706091) is 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is COc1cc(N2CCC(C(OC)OC)CC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is DXELKRHZHMUUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO5/c1-20(2)21(3,4)28-22(27-20)17-9-8-16(14-18(17)24-5)23-12-10-15(11-13-23)19(25-6)26-7/h8-9,14-15,19H,10-13H2,1-7H3.
What are the key properties of 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 391.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 170706091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).