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

C19H25N3O5 — CID 7456166

IUPACtert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([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/t15-/m0/s1
InChIKeyGTZWYUFQILWIKP-HNNXBMFYSA-N
MW375.43 g/mol
LogP1.58
Rot. Bonds2

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

tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 7456166) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID7456166
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Nametert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([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/t15-/m0/s1
InChIKeyGTZWYUFQILWIKP-HNNXBMFYSA-N
XLogP1.58
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456165
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7214791
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
ethyl 4-[1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 3373929
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860925
1-(4-ethoxyphenyl)-3-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2850421
3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
CID 43826729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 7456166) is tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([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]piperazine-1-carboxylate?
The InChIKey is GTZWYUFQILWIKP-HNNXBMFYSA-N. 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/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 7456166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).