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

C14H16N2O4 — CID 155530987

IUPACbenzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
SMILESO=C1CNC(=O)[C@H](CCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C14H16N2O4/c17-12-8-15-14(19)11(16-12)6-7-13(18)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyDIMKTXYDZORONS-NSHDSACASA-N
MW276.29 g/mol
LogP0.12
Rot. Bonds5

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

benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate (PubChem CID 155530987) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
PubChem CID155530987
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namebenzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate
SMILESO=C1CNC(=O)[C@H](CCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C14H16N2O4/c17-12-8-15-14(19)11(16-12)6-7-13(18)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,17)/t11-/m0/s1
InChIKeyDIMKTXYDZORONS-NSHDSACASA-N
XLogP0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The IUPAC name of benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate (CID 155530987) is benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The canonical SMILES for benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate is O=C1CNC(=O)[C@H](CCC(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
The InChIKey is DIMKTXYDZORONS-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12-8-15-14(19)11(16-12)6-7-13(18)20-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,19)(H,16,17)/t11-/m0/s1.
What are the key properties of benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate?
benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate has a molecular weight of 276.29 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S)-3,6-dioxopiperazin-2-yl]propanoate is sourced from PubChem (CID 155530987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).