ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate

C14H22N2O6 — CID 11012468

IUPACethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)OCC)NC1=O
InChIInChI=1S/C14H22N2O6/c1-3-21-11(17)7-5-9-13(19)16-10(14(20)15-9)6-8-12(18)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,20)(H,16,19)/t9-,10-/m0/s1
InChIKeyDRUBVXAYPROYIF-UWVGGRQHSA-N
MW314.34 g/mol
LogP-0.34
Rot. Bonds8

About ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate

ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate (PubChem CID 11012468) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate
PubChem CID11012468
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Nameethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)OCC)NC1=O
InChIInChI=1S/C14H22N2O6/c1-3-21-11(17)7-5-9-13(19)16-10(14(20)15-9)6-8-12(18)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,20)(H,16,19)/t9-,10-/m0/s1
InChIKeyDRUBVXAYPROYIF-UWVGGRQHSA-N
XLogP-0.34
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate (CID 11012468) is ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate is CCOC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)OCC)NC1=O.
What is the InChIKey of ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate?
The InChIKey is DRUBVXAYPROYIF-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-3-21-11(17)7-5-9-13(19)16-10(14(20)15-9)6-8-12(18)22-4-2/h9-10H,3-8H2,1-2H3,(H,15,20)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate?
ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate has a molecular weight of 314.34 g/mol, XLogP of -0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S,5S)-5-(3-ethoxy-3-oxopropyl)-3,6-dioxopiperazin-2-yl]propanoate is sourced from PubChem (CID 11012468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).