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

C15H28N2O5 — CID 22711445

IUPACditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
InChIKeyTXCFQKQBPSGAKK-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.84
Rot. Bonds1

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

ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (PubChem CID 22711445) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
PubChem CID22711445
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Nameditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
InChIKeyTXCFQKQBPSGAKK-UHFFFAOYSA-N
XLogP1.84
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (CID 22711445) is ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C(CO)C1.
What is the InChIKey of ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The InChIKey is TXCFQKQBPSGAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(11(9-16)10-18)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 22711445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).