tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate

C17H24N4O5 — CID 166571535

IUPACtert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-12(22)18-14-11-13(5-6-15(14)21(24)25)19-7-9-20(10-8-19)16(23)26-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,18,22)
InChIKeyMOMAAIYCTWHBAB-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.61
Rot. Bonds3

About tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate

tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 166571535) has the molecular formula C17H24N4O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
PubChem CID166571535
Molecular FormulaC17H24N4O5
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
SMILESCC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N4O5/c1-12(22)18-14-11-13(5-6-15(14)21(24)25)19-7-9-20(10-8-19)16(23)26-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,18,22)
InChIKeyMOMAAIYCTWHBAB-UHFFFAOYSA-N
XLogP2.61
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[3-(butylamino)-4-nitrophenyl]piperazine-1-carboxylate
CID 154638087
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
tert-butyl 4-(4-amino-3-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(3-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2,4-difluoro-1-nitrobenzene
CID 159928481
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 9-[3-[[(2R)-5-hydroxy-2-methylpentyl]amino]-4-nitrophenyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176823957
N-[5-(4-acetylpiperazin-1-yl)-2-nitrophenyl]-2-morpholin-4-ylacetamide
CID 2887867
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-[4-[(E)-4-(3-hydroxy-4-nitrophenyl)but-3-en-1-ynyl]phenyl]piperazine-1-carboxylate
CID 15851176
tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902
tert-butyl 4-[3-[2-(1H-indol-3-yl)-3,5-dioxocyclopenten-1-yl]-4-nitrophenyl]piperazine-1-carboxylate
CID 158877558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate (CID 166571535) is tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate is CC(=O)Nc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is MOMAAIYCTWHBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5/c1-12(22)18-14-11-13(5-6-15(14)21(24)25)19-7-9-20(10-8-19)16(23)26-17(2,3)4/h5-6,11H,7-10H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 166571535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).