pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

C13H21BrN2O4 — CID 93083224

IUPACpentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CBr
InChIInChI=1S/C13H21BrN2O4/c1-2-3-4-7-20-12(18)8-10-13(19)15-5-6-16(10)11(17)9-14/h10H,2-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyTVHUDMZCPUKKNR-JTQLQIEISA-N
MW349.23 g/mol
LogP0.83
Rot. Bonds7

About pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 93083224) has the molecular formula C13H21BrN2O4 and a molecular weight of 349.23 g/mol. Its IUPAC name is pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
PubChem CID93083224
Molecular FormulaC13H21BrN2O4
Molecular Weight349.23 g/mol
Exact Mass348.07
IUPAC Namepentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CBr
InChIInChI=1S/C13H21BrN2O4/c1-2-3-4-7-20-12(18)8-10-13(19)15-5-6-16(10)11(17)9-14/h10H,2-9H2,1H3,(H,15,19)/t10-/m0/s1
InChIKeyTVHUDMZCPUKKNR-JTQLQIEISA-N
XLogP0.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (CID 93083224) is pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)CBr.
What is the InChIKey of pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is TVHUDMZCPUKKNR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21BrN2O4/c1-2-3-4-7-20-12(18)8-10-13(19)15-5-6-16(10)11(17)9-14/h10H,2-9H2,1H3,(H,15,19)/t10-/m0/s1.
What are the key properties of pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 349.23 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 93083224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).