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

C16H23BN2O4 — CID 176830109

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile
SMILESCC1(C)OB(C2=CCN(C(=O)C3(C#N)COC3)CC2)OC1(C)C
InChIInChI=1S/C16H23BN2O4/c1-14(2)15(3,4)23-17(22-14)12-5-7-19(8-6-12)13(20)16(9-18)10-21-11-16/h5H,6-8,10-11H2,1-4H3
InChIKeyGZFPSLUWHQXMSN-UHFFFAOYSA-N
MW318.18 g/mol
LogP1.32
Rot. Bonds2

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

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile (PubChem CID 176830109) has the molecular formula C16H23BN2O4 and a molecular weight of 318.18 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile
PubChem CID176830109
Molecular FormulaC16H23BN2O4
Molecular Weight318.18 g/mol
Exact Mass318.18
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile
SMILESCC1(C)OB(C2=CCN(C(=O)C3(C#N)COC3)CC2)OC1(C)C
InChIInChI=1S/C16H23BN2O4/c1-14(2)15(3,4)23-17(22-14)12-5-7-19(8-6-12)13(20)16(9-18)10-21-11-16/h5H,6-8,10-11H2,1-4H3
InChIKeyGZFPSLUWHQXMSN-UHFFFAOYSA-N
XLogP1.32
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
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
[(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
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 67973497
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
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
2-bromoaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methanethiol
CID 159411259
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile?
The IUPAC name of 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) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile is CC1(C)OB(C2=CCN(C(=O)C3(C#N)COC3)CC2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile?
The InChIKey is GZFPSLUWHQXMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BN2O4/c1-14(2)15(3,4)23-17(22-14)12-5-7-19(8-6-12)13(20)16(9-18)10-21-11-16/h5H,6-8,10-11H2,1-4H3.
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile has a molecular weight of 318.18 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]oxetane-3-carbonitrile is sourced from PubChem (CID 176830109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).