benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate

C13H16N2O3 — CID 952327

IUPACbenzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1NCCNC1=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)/t11-/m0/s1
InChIKeyCTQHHKCTNDZTQH-NSHDSACASA-N
MW248.28 g/mol
LogP0.21
Rot. Bonds4

About benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate

benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate (PubChem CID 952327) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
PubChem CID952327
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namebenzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1NCCNC1=O)OCc1ccccc1
InChIInChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)/t11-/m0/s1
InChIKeyCTQHHKCTNDZTQH-NSHDSACASA-N
XLogP0.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(2R)-3-oxopiperazin-2-yl]acetamide
CID 41385144
2-[(3S)-2-oxo-3-(2-oxo-2-phenylmethoxyethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 70046324
benzyl 2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]acetate
CID 42426678
2-[(2R)-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 940556
benzyl 2-[4-(2-methoxyethyl)-3-oxopiperazin-2-yl]acetate
CID 110282921
benzyl 2-(2,4,6-trioxo-1,3-diazinan-5-yl)acetate
CID 146279077
2-phenoxyethyl 2-[3-oxo-1-[2-(3-oxopiperazin-2-yl)acetyl]piperazin-2-yl]acetate
CID 54794777
benzyl 2-(3-oxo-4-pent-4-enylpiperazin-2-yl)acetate
CID 110283700
6-(2-oxo-2-phenylmethoxyethyl)piperidine-3-carboxylic acid
CID 174647596
benzyl 2-(2-oxo-1,3,3a,4,5,6,7,7a-octahydroindol-3-yl)acetate
CID 70455479
benzyl 2-(4-oxocyclohexyl)acetate
CID 58069819
benzyl 2-(2-oxocyclobutyl)acetate
CID 58062904

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate (CID 952327) is benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate is O=C(C[C@@H]1NCCNC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
The InChIKey is CTQHHKCTNDZTQH-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)/t11-/m0/s1.
What are the key properties of benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate?
benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate has a molecular weight of 248.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 952327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).