tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate

C17H26N4O3 — CID 58456721

IUPACtert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCNCC3)nc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-11-14(12-21)23-13-4-5-15(19-10-13)20-8-6-18-7-9-20/h4-5,10,14,18H,6-9,11-12H2,1-3H3
InChIKeyXPMAYKKFYKTAFK-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.49
Rot. Bonds3

About tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate (PubChem CID 58456721) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
PubChem CID58456721
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCNCC3)nc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-11-14(12-21)23-13-4-5-15(19-10-13)20-8-6-18-7-9-20/h4-5,10,14,18H,6-9,11-12H2,1-3H3
InChIKeyXPMAYKKFYKTAFK-UHFFFAOYSA-N
XLogP1.49
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate (CID 58456721) is tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(N3CCNCC3)nc2)C1.
What is the InChIKey of tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate?
The InChIKey is XPMAYKKFYKTAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(22)21-11-14(12-21)23-13-4-5-15(19-10-13)20-8-6-18-7-9-20/h4-5,10,14,18H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-piperazin-1-yl-3-pyridinyl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 58456721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).