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

C20H30BNO3 — CID 166611420

IUPAC(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H30BNO3/c1-14-9-11-22(12-10-14)18(23)17-8-7-16(13-15(17)2)21-24-19(3,4)20(5,6)25-21/h7-8,13-14H,9-12H2,1-6H3
InChIKeyRELVQHOGXBJJDM-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.17
Rot. Bonds2

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

(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 166611420) has the molecular formula C20H30BNO3 and a molecular weight of 343.28 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID166611420
Molecular FormulaC20H30BNO3
Molecular Weight343.28 g/mol
Exact Mass343.23
IUPAC Name(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C20H30BNO3/c1-14-9-11-22(12-10-14)18(23)17-8-7-16(13-15(17)2)21-24-19(3,4)20(5,6)25-21/h7-8,13-14H,9-12H2,1-6H3
InChIKeyRELVQHOGXBJJDM-UHFFFAOYSA-N
XLogP3.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 166611420) is (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N1CCC(C)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is RELVQHOGXBJJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO3/c1-14-9-11-22(12-10-14)18(23)17-8-7-16(13-15(17)2)21-24-19(3,4)20(5,6)25-21/h7-8,13-14H,9-12H2,1-6H3.
What are the key properties of (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 343.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 166611420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).