tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate

C12H23N3O2 — CID 19360775

IUPACtert-butyl 3-piperazin-1-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCNCC2)C1
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-8-10(9-15)14-6-4-13-5-7-14/h10,13H,4-9H2,1-3H3
InChIKeyKEQBTRKQDYXHTO-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.51
Rot. Bonds1

About tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate

tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate (PubChem CID 19360775) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-piperazin-1-ylazetidine-1-carboxylate
PubChem CID19360775
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl 3-piperazin-1-ylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCNCC2)C1
InChIInChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-8-10(9-15)14-6-4-13-5-7-14/h10,13H,4-9H2,1-3H3
InChIKeyKEQBTRKQDYXHTO-UHFFFAOYSA-N
XLogP0.51
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate (CID 19360775) is tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCNCC2)C1.
What is the InChIKey of tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate?
The InChIKey is KEQBTRKQDYXHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(2,3)17-11(16)15-8-10(9-15)14-6-4-13-5-7-14/h10,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate?
tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-piperazin-1-ylazetidine-1-carboxylate is sourced from PubChem (CID 19360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).