tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate

C13H25N3O3 — CID 70112562

IUPACtert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H]1CNCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(2)16(12(18)19-13(3,4)5)8-10-6-14-7-11(17)15-10/h9-10,14H,6-8H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyUWWXKVGYGIKNEB-JTQLQIEISA-N
MW271.36 g/mol
LogP0.72
Rot. Bonds3

About tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 70112562) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID70112562
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@@H]1CNCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O3/c1-9(2)16(12(18)19-13(3,4)5)8-10-6-14-7-11(17)15-10/h9-10,14H,6-8H2,1-5H3,(H,15,17)/t10-/m0/s1
InChIKeyUWWXKVGYGIKNEB-JTQLQIEISA-N
XLogP0.72
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate (CID 70112562) is tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@@H]1CNCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is UWWXKVGYGIKNEB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)16(12(18)19-13(3,4)5)8-10-6-14-7-11(17)15-10/h9-10,14H,6-8H2,1-5H3,(H,15,17)/t10-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 271.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-6-oxopiperazin-2-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 70112562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).