methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate

C14H16N2O4 — CID 59732116

IUPACmethyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N2O4/c1-20-13(18)7-11-14(19)16(9-12(17)15-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyIVPUKGTXTIVOMB-NSHDSACASA-N
MW276.29 g/mol
LogP0.08
Rot. Bonds4

About methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate

methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate (PubChem CID 59732116) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
PubChem CID59732116
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H16N2O4/c1-20-13(18)7-11-14(19)16(9-12(17)15-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyIVPUKGTXTIVOMB-NSHDSACASA-N
XLogP0.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate (CID 59732116) is methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1NC(=O)CN(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The InChIKey is IVPUKGTXTIVOMB-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-13(18)7-11-14(19)16(9-12(17)15-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate?
methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate has a molecular weight of 276.29 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate is sourced from PubChem (CID 59732116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).