tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate

C13H25N3O2 — CID 42614328

IUPACtert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-8-6-15(7-9-16)11-4-5-14-10-11/h11,14H,4-10H2,1-3H3
InChIKeyIZAYUAGLMWGXRH-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.90
Rot. Bonds1

About tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate

tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate (PubChem CID 42614328) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate
PubChem CID42614328
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCNC2)CC1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-8-6-15(7-9-16)11-4-5-14-10-11/h11,14H,4-10H2,1-3H3
InChIKeyIZAYUAGLMWGXRH-UHFFFAOYSA-N
XLogP0.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate (CID 42614328) is tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCNC2)CC1.
What is the InChIKey of tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate?
The InChIKey is IZAYUAGLMWGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)16-8-6-15(7-9-16)11-4-5-14-10-11/h11,14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate?
tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-pyrrolidin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 42614328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).