1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

C18H26N2O5 — CID 23531039

IUPAC1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-9-10-20(15(11-19)12-21)17(23)24-13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyUINOMZOGOKYFHD-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.24
Rot. Bonds3

About 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (PubChem CID 23531039) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
PubChem CID23531039
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(CO)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-9-10-20(15(11-19)12-21)17(23)24-13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyUINOMZOGOKYFHD-UHFFFAOYSA-N
XLogP2.24
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate (CID 23531039) is 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(CO)C1.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
The InChIKey is UINOMZOGOKYFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-16(22)19-9-10-20(15(11-19)12-21)17(23)24-13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3.
What are the key properties of 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl 2-(hydroxymethyl)piperazine-1,4-dicarboxylate is sourced from PubChem (CID 23531039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).