[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid

C15H22BN3O4 — CID 172766110

IUPAC[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1C2CNCC1(c1ccc(B(O)O)cn1)C2
InChIInChI=1S/C15H22BN3O4/c1-14(2,3)23-13(20)19-11-6-15(19,9-17-8-11)12-5-4-10(7-18-12)16(21)22/h4-5,7,11,17,21-22H,6,8-9H2,1-3H3
InChIKeyMIIWYALWCAASBH-UHFFFAOYSA-N
MW319.17 g/mol
LogP-0.43
Rot. Bonds2

About [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid

[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid (PubChem CID 172766110) has the molecular formula C15H22BN3O4 and a molecular weight of 319.17 g/mol. Its IUPAC name is [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid
PubChem CID172766110
Molecular FormulaC15H22BN3O4
Molecular Weight319.17 g/mol
Exact Mass319.17
IUPAC Name[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid
SMILESCC(C)(C)OC(=O)N1C2CNCC1(c1ccc(B(O)O)cn1)C2
InChIInChI=1S/C15H22BN3O4/c1-14(2,3)23-13(20)19-11-6-15(19,9-17-8-11)12-5-4-10(7-18-12)16(21)22/h4-5,7,11,17,21-22H,6,8-9H2,1-3H3
InChIKeyMIIWYALWCAASBH-UHFFFAOYSA-N
XLogP-0.43
TPSA94.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175902134
tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 175472206
tert-butyl (5R)-1-fluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176638856
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 1-[3-[3-[2-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3-diazinan-1-yl]imidazo[1,2-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175472205
tert-butyl (1R,5S)-1-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10684785
[6-[[[cyclopropyl(pyrimidin-2-yl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-pyridinyl]boronic acid
CID 176673970
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053
[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]boronic acid
CID 66545386
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
tert-butyl 1-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 140989394

Frequently Asked Questions

What is the IUPAC name of [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid (CID 172766110) is [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid is CC(C)(C)OC(=O)N1C2CNCC1(c1ccc(B(O)O)cn1)C2.
What is the InChIKey of [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid?
The InChIKey is MIIWYALWCAASBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O4/c1-14(2,3)23-13(20)19-11-6-15(19,9-17-8-11)12-5-4-10(7-18-12)16(21)22/h4-5,7,11,17,21-22H,6,8-9H2,1-3H3.
What are the key properties of [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid?
[6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid has a molecular weight of 319.17 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-1-yl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 172766110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).