tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H35BN2O5 — CID 171953593

IUPACtert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C23H35BN2O5/c1-20(2,3)29-19(27)26-17-8-9-18(26)12-23(28,11-17)15-10-16(14-25-13-15)24-30-21(4,5)22(6,7)31-24/h10,13-14,17-18,28H,8-9,11-12H2,1-7H3
InChIKeyGMPGPLPMXQBBCR-UHFFFAOYSA-N
MW430.35 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171953593) has the molecular formula C23H35BN2O5 and a molecular weight of 430.35 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171953593
Molecular FormulaC23H35BN2O5
Molecular Weight430.35 g/mol
Exact Mass430.26
IUPAC Nametert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)C2
InChIInChI=1S/C23H35BN2O5/c1-20(2,3)29-19(27)26-17-8-9-18(26)12-23(28,11-17)15-10-16(14-25-13-15)24-30-21(4,5)22(6,7)31-24/h10,13-14,17-18,28H,8-9,11-12H2,1-7H3
InChIKeyGMPGPLPMXQBBCR-UHFFFAOYSA-N
XLogP3.13
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 171953598
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962940
tert-butyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964352
tert-butyl 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
tert-butyl (1S,5R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71135953
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171953593) is tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GMPGPLPMXQBBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BN2O5/c1-20(2,3)29-19(27)26-17-8-9-18(26)12-23(28,11-17)15-10-16(14-25-13-15)24-30-21(4,5)22(6,7)31-24/h10,13-14,17-18,28H,8-9,11-12H2,1-7H3.
What are the key properties of tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 430.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171953593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).