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

C16H19BrN2O4 — CID 93083206

IUPAC2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@H]1C(=O)NCCN1C(=O)CBr)OCCc1ccccc1
InChIInChI=1S/C16H19BrN2O4/c17-11-14(20)19-8-7-18-16(22)13(19)10-15(21)23-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)/t13-/m0/s1
InChIKeyBXDCLQYTQKBVSX-ZDUSSCGKSA-N
MW383.24 g/mol
LogP0.88
Rot. Bonds6

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

2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 93083206) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
PubChem CID93083206
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESO=C(C[C@H]1C(=O)NCCN1C(=O)CBr)OCCc1ccccc1
InChIInChI=1S/C16H19BrN2O4/c17-11-14(20)19-8-7-18-16(22)13(19)10-15(21)23-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)/t13-/m0/s1
InChIKeyBXDCLQYTQKBVSX-ZDUSSCGKSA-N
XLogP0.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
2-phenylethyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4947676
2-phenylethyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947662
2-phenylethyl 2-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17195483
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
CID 7425634
2-phenylethyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950452
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
2-phenylethyl 2-[1-[3-(4-fluorophenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4947708
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (CID 93083206) is 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is O=C(C[C@H]1C(=O)NCCN1C(=O)CBr)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is BXDCLQYTQKBVSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c17-11-14(20)19-8-7-18-16(22)13(19)10-15(21)23-9-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,18,22)/t13-/m0/s1.
What are the key properties of 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 383.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 93083206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).