2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H27BN2O2 — CID 99773616

IUPAC2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC[C@H]1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C1
InChIInChI=1S/C17H27BN2O2/c1-13-8-7-11-20(12-13)15-10-6-9-14(19-15)18-21-16(2,3)17(4,5)22-18/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m0/s1
InChIKeyJGOABNYRXBZVBO-ZDUSSCGKSA-N
MW302.23 g/mol
LogP2.62
Rot. Bonds2

About 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 99773616) has the molecular formula C17H27BN2O2 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID99773616
Molecular FormulaC17H27BN2O2
Molecular Weight302.23 g/mol
Exact Mass302.22
IUPAC Name2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESC[C@H]1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C1
InChIInChI=1S/C17H27BN2O2/c1-13-8-7-11-20(12-13)15-10-6-9-14(19-15)18-21-16(2,3)17(4,5)22-18/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m0/s1
InChIKeyJGOABNYRXBZVBO-ZDUSSCGKSA-N
XLogP2.62
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyrrolidin-3-ol
CID 53398492
2-(3-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 66521391
N-ethyl-6-(3-methylpiperidin-1-yl)pyridin-2-amine
CID 80764174
3-ethynyl-2-methyl-6-(3-methylpiperidin-1-yl)pyridine
CID 168665764
6-(3-methylpiperidin-1-yl)-N-propylpyridin-2-amine
CID 80764364
2-(3-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 175548647
2-methyl-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62285603
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 68957537
2-methyl-6-(3-methylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 168665762
2-bromo-6-(3-methylpyrrolidin-1-yl)pyridine
CID 63961516
(3R)-3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 89449024
2-[(2R)-2-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 99865696

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 99773616) is 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is C[C@H]1CCCN(c2cccc(B3OC(C)(C)C(C)(C)O3)n2)C1.
What is the InChIKey of 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is JGOABNYRXBZVBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27BN2O2/c1-13-8-7-11-20(12-13)15-10-6-9-14(19-15)18-21-16(2,3)17(4,5)22-18/h6,9-10,13H,7-8,11-12H2,1-5H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 302.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylpiperidin-1-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 99773616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).