tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C22H35N3O6 — CID 139531215

IUPACtert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCOCCOCCO)c1
InChIInChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)24-15-18-4-5-19(16-24)25(18)17-6-7-23-20(14-17)30-13-12-29-11-10-28-9-8-26/h6-7,14,18-19,26H,4-5,8-13,15-16H2,1-3H3
InChIKeyXXTBONHZHANZLG-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.07
Rot. Bonds10

About tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 139531215) has the molecular formula C22H35N3O6 and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID139531215
Molecular FormulaC22H35N3O6
Molecular Weight437.54 g/mol
Exact Mass437.25
IUPAC Nametert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCOCCOCCO)c1
InChIInChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)24-15-18-4-5-19(16-24)25(18)17-6-7-23-20(14-17)30-13-12-29-11-10-28-9-8-26/h6-7,14,18-19,26H,4-5,8-13,15-16H2,1-3H3
InChIKeyXXTBONHZHANZLG-UHFFFAOYSA-N
XLogP2.07
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-[(4-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methane
CID 158264755
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 168904014
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 139576975
tert-butyl (5S)-8-(4-cyanophenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167423674
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
CID 162385881
tert-butyl (3R)-4-(2-methoxy-4-pyridinyl)-3-propan-2-ylpiperazine-1-carboxylate
CID 118872027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 139531215) is tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCOCCOCCO)c1.
What is the InChIKey of tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is XXTBONHZHANZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6/c1-22(2,3)31-21(27)24-15-18-4-5-19(16-24)25(18)17-6-7-23-20(14-17)30-13-12-29-11-10-28-9-8-26/h6-7,14,18-19,26H,4-5,8-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 139531215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).