ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate

C15H27FN2O4 — CID 146160486

IUPACditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CF)C1
InChIInChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-7-8-18(11(9-16)10-17)13(20)22-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyDCTSYSHWHLQHIZ-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.81
Rot. Bonds1

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

ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate (PubChem CID 146160486) has the molecular formula C15H27FN2O4 and a molecular weight of 318.39 g/mol. Its IUPAC name is ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate
PubChem CID146160486
Molecular FormulaC15H27FN2O4
Molecular Weight318.39 g/mol
Exact Mass318.20
IUPAC Nameditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CF)C1
InChIInChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-7-8-18(11(9-16)10-17)13(20)22-15(4,5)6/h11H,7-10H2,1-6H3
InChIKeyDCTSYSHWHLQHIZ-UHFFFAOYSA-N
XLogP2.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate (CID 146160486) is ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CF)C1.
What is the InChIKey of ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate?
The InChIKey is DCTSYSHWHLQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2O4/c1-14(2,3)21-12(19)17-7-8-18(11(9-16)10-17)13(20)22-15(4,5)6/h11H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate has a molecular weight of 318.39 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(fluoromethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 146160486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).