3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile

C19H30BN3O3 — CID 154788299

IUPAC3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1
InChIInChI=1S/C19H30BN3O3/c1-17(2)18(3,4)26-20(25-17)15-7-11-22(12-8-15)16(24)23-10-6-9-19(5,13-21)14-23/h7H,6,8-12,14H2,1-5H3
InChIKeyZMYFOBVWFUZKMX-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.00
Rot. Bonds1

About 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile

3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile (PubChem CID 154788299) has the molecular formula C19H30BN3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile
PubChem CID154788299
Molecular FormulaC19H30BN3O3
Molecular Weight359.28 g/mol
Exact Mass359.24
IUPAC Name3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile
SMILESCC1(C#N)CCCN(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1
InChIInChI=1S/C19H30BN3O3/c1-17(2)18(3,4)26-20(25-17)15-7-11-22(12-8-15)16(24)23-10-6-9-19(5,13-21)14-23/h7H,6,8-12,14H2,1-5H3
InChIKeyZMYFOBVWFUZKMX-UHFFFAOYSA-N
XLogP3.00
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.00
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

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile
CID 176830109
cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 166001224
N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]pyrrolidine-3-carboxamide
CID 154879117
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
[(2S,3S)-3-propan-2-yloxolan-2-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 139021283
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 166001274
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139021351
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 67973497
1-(3-chlorothiophene-2-carbonyl)-3-methylpiperidine-3-carbonitrile
CID 86286780
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
[5-(difluoromethyl)-1,3-dimethylpyrazol-4-yl]-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 139021288

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile?
The IUPAC name of 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile (CID 154788299) is 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile.
What is the SMILES notation for 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile?
The canonical SMILES for 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile is CC1(C#N)CCCN(C(=O)N2CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1.
What is the InChIKey of 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile?
The InChIKey is ZMYFOBVWFUZKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN3O3/c1-17(2)18(3,4)26-20(25-17)15-7-11-22(12-8-15)16(24)23-10-6-9-19(5,13-21)14-23/h7H,6,8-12,14H2,1-5H3.
What are the key properties of 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile?
3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile has a molecular weight of 359.28 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidine-3-carbonitrile is sourced from PubChem (CID 154788299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).