tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate

C15H26N4O4 — CID 140688139

IUPACtert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2CC(=O)NCC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-10-5-16-11(7-18-9-12(20)17-6-13(18)21)8-19(10)14(22)23-15(2,3)4/h10-11,16H,5-9H2,1-4H3,(H,17,20)/t10-,11+/m1/s1
InChIKeyXKRNVNDRQZPECJ-MNOVXSKESA-N
MW326.40 g/mol
LogP-0.46
Rot. Bonds2

About tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 140688139) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID140688139
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN[C@@H](CN2CC(=O)NCC2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-10-5-16-11(7-18-9-12(20)17-6-13(18)21)8-19(10)14(22)23-15(2,3)4/h10-11,16H,5-9H2,1-4H3,(H,17,20)/t10-,11+/m1/s1
InChIKeyXKRNVNDRQZPECJ-MNOVXSKESA-N
XLogP-0.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 140688139) is tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN[C@@H](CN2CC(=O)NCC2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is XKRNVNDRQZPECJ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H26N4O4/c1-10-5-16-11(7-18-9-12(20)17-6-13(18)21)8-19(10)14(22)23-15(2,3)4/h10-11,16H,5-9H2,1-4H3,(H,17,20)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 326.40 g/mol, XLogP of -0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(2,5-dioxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 140688139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).