ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate

C17H31FN2O4 — CID 134382539

IUPACditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1
InChIInChI=1S/C17H31FN2O4/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6/h12H,9-11H2,1-8H3
InChIKeyOZLCIKZMFWRZKC-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.59
Rot. Bonds1

About ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate

ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate (PubChem CID 134382539) has the molecular formula C17H31FN2O4 and a molecular weight of 346.44 g/mol. Its IUPAC name is ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate
PubChem CID134382539
Molecular FormulaC17H31FN2O4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Nameditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1
InChIInChI=1S/C17H31FN2O4/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6/h12H,9-11H2,1-8H3
InChIKeyOZLCIKZMFWRZKC-UHFFFAOYSA-N
XLogP3.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate (CID 134382539) is ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(C(C)(C)F)C1.
What is the InChIKey of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate?
The InChIKey is OZLCIKZMFWRZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2O4/c1-15(2,3)23-13(21)19-9-10-20(12(11-19)17(7,8)18)14(22)24-16(4,5)6/h12H,9-11H2,1-8H3.
What are the key properties of ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate has a molecular weight of 346.44 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-fluoropropan-2-yl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 134382539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).