tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate

C22H30N4O5 — CID 168560738

IUPACtert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(NC3=CC(=O)N(CCO)C3=O)c2)CC1
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(30)25-9-7-24(8-10-25)15-16-5-4-6-17(13-16)23-18-14-19(28)26(11-12-27)20(18)29/h4-6,13-14,23,27H,7-12,15H2,1-3H3
InChIKeyFRLQUILSTZJGMV-UHFFFAOYSA-N
MW430.51 g/mol
LogP1.40
Rot. Bonds6

About tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 168560738) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID168560738
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Nametert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(NC3=CC(=O)N(CCO)C3=O)c2)CC1
InChIInChI=1S/C22H30N4O5/c1-22(2,3)31-21(30)25-9-7-24(8-10-25)15-16-5-4-6-17(13-16)23-18-14-19(28)26(11-12-27)20(18)29/h4-6,13-14,23,27H,7-12,15H2,1-3H3
InChIKeyFRLQUILSTZJGMV-UHFFFAOYSA-N
XLogP1.40
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168559029
tert-butyl 4-[4-fluoro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]piperidine-1-carboxylate
CID 168559188
tert-butyl 7-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2,3-dihydroindole-1-carboxylate
CID 168560651
tert-butyl 4-[(3-amino-4-anilinophenyl)methyl]piperazine-1-carboxylate
CID 138620623
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
3-[3-(dimethylamino)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556942
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 168560738) is tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(NC3=CC(=O)N(CCO)C3=O)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FRLQUILSTZJGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-22(2,3)31-21(30)25-9-7-24(8-10-25)15-16-5-4-6-17(13-16)23-18-14-19(28)26(11-12-27)20(18)29/h4-6,13-14,23,27H,7-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 168560738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).