4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

C20H25N3O6 — CID 125117410

IUPAC4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(28)22-10-8-21(9-11-22)15-12-16(24)23(17(15)25)14-6-4-13(5-7-14)18(26)27/h4-7,15H,8-12H2,1-3H3,(H,26,27)/t15-/m1/s1
InChIKeyAODMAVPCOLAXMX-OAHLLOKOSA-N
MW403.44 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid

4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 125117410) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID125117410
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1
InChIInChI=1S/C20H25N3O6/c1-20(2,3)29-19(28)22-10-8-21(9-11-22)15-12-16(24)23(17(15)25)14-6-4-13(5-7-14)18(26)27/h4-7,15H,8-12H2,1-3H3,(H,26,27)/t15-/m1/s1
InChIKeyAODMAVPCOLAXMX-OAHLLOKOSA-N
XLogP1.57
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.57
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

tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7456166
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
1-[(3R)-1-(4-carboxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 871176
4-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylic acid
CID 21148227
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
(3R)-3-[4-(4-benzoylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 41242699
(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
tert-butyl 4-[(3S)-1-(4-hydroxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-carboxylate
CID 7456165

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 125117410) is 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1.
What is the InChIKey of 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is AODMAVPCOLAXMX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-20(2,3)29-19(28)22-10-8-21(9-11-22)15-12-16(24)23(17(15)25)14-6-4-13(5-7-14)18(26)27/h4-7,15H,8-12H2,1-3H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid?
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 403.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 125117410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).