[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

C11H20BNO4 — CID 167461421

IUPAC[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1B(O)O
InChIInChI=1S/C11H20BNO4/c1-8-7-13(6-5-9(8)12(15)16)10(14)17-11(2,3)4/h5,8,15-16H,6-7H2,1-4H3
InChIKeyIRIXUGAJQLMDJB-UHFFFAOYSA-N
MW241.10 g/mol
LogP0.81
Rot. Bonds1

About [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (PubChem CID 167461421) has the molecular formula C11H20BNO4 and a molecular weight of 241.10 g/mol. Its IUPAC name is [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
PubChem CID167461421
Molecular FormulaC11H20BNO4
Molecular Weight241.10 g/mol
Exact Mass241.15
IUPAC Name[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1B(O)O
InChIInChI=1S/C11H20BNO4/c1-8-7-13(6-5-9(8)12(15)16)10(14)17-11(2,3)4/h5,8,15-16H,6-7H2,1-4H3
InChIKeyIRIXUGAJQLMDJB-UHFFFAOYSA-N
XLogP0.81
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-(6-amino-4-methylpyridazin-3-yl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155191904
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
CID 174848974
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid
CID 175463711
[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
CID 67451416
tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167462015
tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101090661
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The IUPAC name of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (CID 167461421) is [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.
What is the SMILES notation for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The canonical SMILES for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is CC1CN(C(=O)OC(C)(C)C)CC=C1B(O)O.
What is the InChIKey of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The InChIKey is IRIXUGAJQLMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO4/c1-8-7-13(6-5-9(8)12(15)16)10(14)17-11(2,3)4/h5,8,15-16H,6-7H2,1-4H3.
What are the key properties of [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid has a molecular weight of 241.10 g/mol, XLogP of 0.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is sourced from PubChem (CID 167461421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).