methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate

C8H12N2O4 — CID 11356097

IUPACmethyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C8H12N2O4/c1-14-7(12)3-2-5-8(13)9-4-6(11)10-5/h5H,2-4H2,1H3,(H,9,13)(H,10,11)/t5-/m0/s1
InChIKeyOONVLYDGPYWQMN-YFKPBYRVSA-N
MW200.19 g/mol
LogP-1.45
Rot. Bonds3

About methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate

methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate (PubChem CID 11356097) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
PubChem CID11356097
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
SMILESCOC(=O)CC[C@@H]1NC(=O)CNC1=O
InChIInChI=1S/C8H12N2O4/c1-14-7(12)3-2-5-8(13)9-4-6(11)10-5/h5H,2-4H2,1H3,(H,9,13)(H,10,11)/t5-/m0/s1
InChIKeyOONVLYDGPYWQMN-YFKPBYRVSA-N
XLogP-1.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate (CID 11356097) is methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate is COC(=O)CC[C@@H]1NC(=O)CNC1=O.
What is the InChIKey of methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The InChIKey is OONVLYDGPYWQMN-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-14-7(12)3-2-5-8(13)9-4-6(11)10-5/h5H,2-4H2,1H3,(H,9,13)(H,10,11)/t5-/m0/s1.
What are the key properties of methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate has a molecular weight of 200.19 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate is sourced from PubChem (CID 11356097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).