1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one

C17H25BN2O3 — CID 76845132

IUPAC1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
SMILESCc1cc(N2CCC(=O)CC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O3/c1-12-10-15(20-8-6-13(21)7-9-20)19-11-14(12)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3
InChIKeyBGIDMTUTXXYECV-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.86
Rot. Bonds2

About 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one

1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one (PubChem CID 76845132) has the molecular formula C17H25BN2O3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one.

Molecular Properties

Compound Name1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
PubChem CID76845132
Molecular FormulaC17H25BN2O3
Molecular Weight316.21 g/mol
Exact Mass316.20
IUPAC Name1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one
SMILESCc1cc(N2CCC(=O)CC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O3/c1-12-10-15(20-8-6-13(21)7-9-20)19-11-14(12)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3
InChIKeyBGIDMTUTXXYECV-UHFFFAOYSA-N
XLogP1.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one with MolForge

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Related Compounds

1-(Pyridin-2-yl)piperidin-4-one
CID 18348391
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 2756555
4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl)morpholine
CID 2795363
2-Aminopyridine-4-boronic acid pinacol ester
CID 45785707
N-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)acetamide
CID 49760417
2-(Piperazin-1-yl)pyridine-5-boronic acid, pinacol ester
CID 16217946
N-(1-Methyl-2-(1-piperidinyl)ethyl)-N-(4-methyl-2-pyridinyl)propanamide
CID 3041461
2-(4-Methylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 2769537
1-Methyl-4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine
CID 2769618
2-(1-Piperaziny) pyridine-4-boronic acid pinacol ester
CID 16217948
1-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidine
CID 16414210
N-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)pivalamide
CID 17750164

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one?
The IUPAC name of 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one (CID 76845132) is 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one.
What is the SMILES notation for 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one?
The canonical SMILES for 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one is Cc1cc(N2CCC(=O)CC2)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one?
The InChIKey is BGIDMTUTXXYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O3/c1-12-10-15(20-8-6-13(21)7-9-20)19-11-14(12)18-22-16(2,3)17(4,5)23-18/h10-11H,6-9H2,1-5H3.
What are the key properties of 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one?
1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one has a molecular weight of 316.21 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperidin-4-one is sourced from PubChem (CID 76845132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).