tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate

C22H34N4O6 — CID 59238189

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate
SMILESCC(C)(C)OCC(NC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O6/c1-21(2,3)31-14-17(20(28)32-22(4,5)6)24-19(27)16-13-15(7-8-18(16)26(29)30)25-11-9-23-10-12-25/h7-8,13,17,23H,9-12,14H2,1-6H3,(H,24,27)
InChIKeyMNSOUWGLPPZMHC-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.26
Rot. Bonds7

About tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate (PubChem CID 59238189) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate
PubChem CID59238189
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate
SMILESCC(C)(C)OCC(NC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N4O6/c1-21(2,3)31-14-17(20(28)32-22(4,5)6)24-19(27)16-13-15(7-8-18(16)26(29)30)25-11-9-23-10-12-25/h7-8,13,17,23H,9-12,14H2,1-6H3,(H,24,27)
InChIKeyMNSOUWGLPPZMHC-UHFFFAOYSA-N
XLogP2.26
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
tert-butyl 4-[3-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-4-(hydroxyamino)phenyl]piperazine-1-carboxylate
CID 89092355
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
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
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
tert-butyl 2-[(4-bromo-2-hydroxybenzoyl)amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 68550229
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
CID 2870667
1-(3-methyl-4-nitrophenyl)-1,4-diazepane
CID 13007953
tert-butyl 4-(3-acetamido-4-nitrophenyl)piperazine-1-carboxylate
CID 166571535
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate (CID 59238189) is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate is CC(C)(C)OCC(NC(=O)c1cc(N2CCNCC2)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate?
The InChIKey is MNSOUWGLPPZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-21(2,3)31-14-17(20(28)32-22(4,5)6)24-19(27)16-13-15(7-8-18(16)26(29)30)25-11-9-23-10-12-25/h7-8,13,17,23H,9-12,14H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate has a molecular weight of 450.54 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-nitro-5-piperazin-1-ylbenzoyl)amino]propanoate is sourced from PubChem (CID 59238189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).