3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

C17H21BrN2O4 — CID 93083201

IUPAC3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1C(=O)NCCN1C(=O)CBr)OCCCc1ccccc1
InChIInChI=1S/C17H21BrN2O4/c18-12-15(21)20-9-8-19-17(23)14(20)11-16(22)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,23)/t14-/m1/s1
InChIKeyWDWPDVFEEJHOGH-CQSZACIVSA-N
MW397.27 g/mol
LogP1.27
Rot. Bonds7

About 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 93083201) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
PubChem CID93083201
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@@H]1C(=O)NCCN1C(=O)CBr)OCCCc1ccccc1
InChIInChI=1S/C17H21BrN2O4/c18-12-15(21)20-9-8-19-17(23)14(20)11-16(22)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,23)/t14-/m1/s1
InChIKeyWDWPDVFEEJHOGH-CQSZACIVSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.27
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

2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083206
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
CID 7425634
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate
CID 4947945
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276
butyl 2-[1-[2-(benzylamino)acetyl]-3-oxopiperazin-2-yl]acetate
CID 54813759
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
butyl 2-[1-[2-[benzyl(methyl)amino]acetyl]-3-oxopiperazin-2-yl]acetate
CID 54808784
3-phenylpropyl 2-[1-[(3-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54791820

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (CID 93083201) is 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is O=C(C[C@@H]1C(=O)NCCN1C(=O)CBr)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is WDWPDVFEEJHOGH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c18-12-15(21)20-9-8-19-17(23)14(20)11-16(22)24-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,23)/t14-/m1/s1.
What are the key properties of 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 397.27 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 93083201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).