tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate

C19H26N3O5+ — CID 7456165

IUPACtert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+]([C@H]2CC(=O)N(c3ccc(O)cc3)C2=O)CC1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-16(24)22(17(15)25)13-4-6-14(23)7-5-13/h4-7,15,23H,8-12H2,1-3H3/p+1/t15-/m0/s1
InChIKeyGTZWYUFQILWIKP-HNNXBMFYSA-O
MW376.43 g/mol
LogP0.16
Rot. Bonds2

About tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate

tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate (PubChem CID 7456165) has the molecular formula C19H26N3O5+ and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
PubChem CID7456165
Molecular FormulaC19H26N3O5+
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Nametert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH+]([C@H]2CC(=O)N(c3ccc(O)cc3)C2=O)CC1
InChIInChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-16(24)22(17(15)25)13-4-6-14(23)7-5-13/h4-7,15,23H,8-12H2,1-3H3/p+1/t15-/m0/s1
InChIKeyGTZWYUFQILWIKP-HNNXBMFYSA-O
XLogP0.16
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7456166
tert-butyl 4-[(3R)-1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456146
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
ethyl 4-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 2242231
(3R)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2417275
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7326000
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate (CID 7456165) is tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate is CC(C)(C)OC(=O)N1CC[NH+]([C@H]2CC(=O)N(c3ccc(O)cc3)C2=O)CC1.
What is the InChIKey of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
The InChIKey is GTZWYUFQILWIKP-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H25N3O5/c1-19(2,3)27-18(26)21-10-8-20(9-11-21)15-12-16(24)22(17(15)25)13-4-6-14(23)7-5-13/h4-7,15,23H,8-12H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate?
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7456165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).