2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid

C16H32BNO7 — CID 175463711

IUPAC2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)N1CC=C(OB(O)O)CC1.CC(C)(O)C(C)(C)O
InChIInChI=1S/C10H18BNO5.C6H14O2/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17-11(14)15;1-5(2,7)6(3,4)8/h4,14-15H,5-7H2,1-3H3;7-8H,1-4H3
InChIKeyUWPBGJQBWQPTGZ-UHFFFAOYSA-N
MW361.24 g/mol
LogP1.03
Rot. Bonds3

About 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid

2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid (PubChem CID 175463711) has the molecular formula C16H32BNO7 and a molecular weight of 361.24 g/mol. Its IUPAC name is 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid.

Molecular Properties

Compound Name2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid
PubChem CID175463711
Molecular FormulaC16H32BNO7
Molecular Weight361.24 g/mol
Exact Mass361.23
IUPAC Name2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)N1CC=C(OB(O)O)CC1.CC(C)(O)C(C)(C)O
InChIInChI=1S/C10H18BNO5.C6H14O2/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17-11(14)15;1-5(2,7)6(3,4)8/h4,14-15H,5-7H2,1-3H3;7-8H,1-4H3
InChIKeyUWPBGJQBWQPTGZ-UHFFFAOYSA-N
XLogP1.03
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-methylsulfonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58374576
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4-dimethylphosphoryl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154727855
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 4-(1-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105484057
2-methylbutan-2-yloxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]borinic acid
CID 142368369
tert-butyl 4-[amino(fluoro)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 105488112
tert-butyl 4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129128688
tert-butyl 4-(4,4-dimethyl-1,3,2-dioxaboretan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58946489
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 4-[[(E)-1-hydroxyprop-1-en-2-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 173482084
tert-butyl 4-(1-chloro-2-oxopropyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91579742

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid?
The IUPAC name of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid (CID 175463711) is 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid.
What is the SMILES notation for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid?
The canonical SMILES for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid is CC(C)(C)OC(=O)N1CC=C(OB(O)O)CC1.CC(C)(O)C(C)(C)O.
What is the InChIKey of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid?
The InChIKey is UWPBGJQBWQPTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BNO5.C6H14O2/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)17-11(14)15;1-5(2,7)6(3,4)8/h4,14-15H,5-7H2,1-3H3;7-8H,1-4H3.
What are the key properties of 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid?
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid has a molecular weight of 361.24 g/mol, XLogP of 1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]oxyboronic acid is sourced from PubChem (CID 175463711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).