tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate

C19H28N4O3 — CID 168904014

IUPACtert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)26-18(24)22-11-16(12-22)25-17-8-13(6-7-21-17)23-14-4-5-15(23)10-20-9-14/h6-8,14-16,20H,4-5,9-12H2,1-3H3
InChIKeyHQBRLNZYRAUOHH-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate

tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate (PubChem CID 168904014) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
PubChem CID168904014
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Nametert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1
InChIInChI=1S/C19H28N4O3/c1-19(2,3)26-18(24)22-11-16(12-22)25-17-8-13(6-7-21-17)23-14-4-5-15(23)10-20-9-14/h6-8,14-16,20H,4-5,9-12H2,1-3H3
InChIKeyHQBRLNZYRAUOHH-UHFFFAOYSA-N
XLogP2.02
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639293
3-[[4-[(5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutan-1-ol;hydrochloride
CID 175766199
tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139531215
tert-butyl (3R)-3-[[4-(difluoromethoxy)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 144697957
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-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 8-(3-bromo-4-methylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563684
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 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate (CID 168904014) is tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1.
What is the InChIKey of tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
The InChIKey is HQBRLNZYRAUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-19(2,3)26-18(24)22-11-16(12-22)25-17-8-13(6-7-21-17)23-14-4-5-15(23)10-20-9-14/h6-8,14-16,20H,4-5,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate?
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 168904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).