1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate

C11H18N2O5 — CID 86690594

IUPAC1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-5-7(9(15)17-4)12-8(14)6-13/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyFQTDIZOVFWSTBE-ZETCQYMHSA-N
MW258.27 g/mol
LogP-0.11
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate (PubChem CID 86690594) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate
PubChem CID86690594
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1
InChIInChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-5-7(9(15)17-4)12-8(14)6-13/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyFQTDIZOVFWSTBE-ZETCQYMHSA-N
XLogP-0.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate (CID 86690594) is 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate is COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC(=O)N1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate?
The InChIKey is FQTDIZOVFWSTBE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-11(2,3)18-10(16)13-5-7(9(15)17-4)12-8(14)6-13/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S)-5-oxopiperazine-1,3-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.11, 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 (3S)-5-oxopiperazine-1,3-dicarboxylate is sourced from PubChem (CID 86690594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).