1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate

C11H20N2O4 — CID 6558432

IUPAC1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyQUKAHFCVKNRRBU-MRVPVSSYSA-N
MW244.29 g/mol
LogP0.37
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate (PubChem CID 6558432) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate
PubChem CID6558432
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1
InChIKeyQUKAHFCVKNRRBU-MRVPVSSYSA-N
XLogP0.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-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-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate (CID 6558432) is 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate?
The InChIKey is QUKAHFCVKNRRBU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate is sourced from PubChem (CID 6558432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).