methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate

C17H23N3O3 — CID 176639293

IUPACmethyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1
InChIInChI=1S/C17H23N3O3/c1-22-17(21)11-6-15(7-11)23-16-8-12(4-5-19-16)20-13-2-3-14(20)10-18-9-13/h4-5,8,11,13-15,18H,2-3,6-7,9-10H2,1H3
InChIKeyBTBCIEMSPYQOFS-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.35
Rot. Bonds4

About methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate

methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate (PubChem CID 176639293) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate
PubChem CID176639293
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namemethyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1
InChIInChI=1S/C17H23N3O3/c1-22-17(21)11-6-15(7-11)23-16-8-12(4-5-19-16)20-13-2-3-14(20)10-18-9-13/h4-5,8,11,13-15,18H,2-3,6-7,9-10H2,1H3
InChIKeyBTBCIEMSPYQOFS-UHFFFAOYSA-N
XLogP1.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate (CID 176639293) is methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate is COC(=O)C1CC(Oc2cc(N3C4CCC3CNC4)ccn2)C1.
What is the InChIKey of methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
The InChIKey is BTBCIEMSPYQOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-22-17(21)11-6-15(7-11)23-16-8-12(4-5-19-16)20-13-2-3-14(20)10-18-9-13/h4-5,8,11,13-15,18H,2-3,6-7,9-10H2,1H3.
What are the key properties of methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate?
methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]cyclobutane-1-carboxylate is sourced from PubChem (CID 176639293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).