butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate

C17H21N3O6 — CID 9298121

IUPACbutyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O6/c1-2-3-10-26-15(21)11-14-16(22)18-8-9-19(14)17(23)12-4-6-13(7-5-12)20(24)25/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyNGKYHSXTUZQPJJ-AWEZNQCLSA-N
MW363.37 g/mol
LogP1.27
Rot. Bonds7

About butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate

butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 9298121) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID9298121
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namebutyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N3O6/c1-2-3-10-26-15(21)11-14-16(22)18-8-9-19(14)17(23)12-4-6-13(7-5-12)20(24)25/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyNGKYHSXTUZQPJJ-AWEZNQCLSA-N
XLogP1.27
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-[1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073678
butyl 2-[(2R)-3-oxo-1-(4-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9298231
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
butyl 2-[3-oxo-1-(4-propan-2-ylbenzoyl)piperazin-2-yl]acetate
CID 17177448
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063
pentyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073578
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
decyl 2-[1-(4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093920
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956
decyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141336
dodecyl 2-[1-(4-butan-2-yloxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17141331

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate (CID 9298121) is butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is NGKYHSXTUZQPJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-2-3-10-26-15(21)11-14-16(22)18-8-9-19(14)17(23)12-4-6-13(7-5-12)20(24)25/h4-7,14H,2-3,8-11H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate?
butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 363.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2S)-1-(4-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 9298121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).