butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H31N3O5 — CID 40928459

IUPACbutyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C26H31N3O5/c1-3-4-17-34-26(32)19-5-7-21(8-6-19)29-24(30)18-23(25(29)31)28-15-13-27(14-16-28)20-9-11-22(33-2)12-10-20/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m1/s1
InChIKeyCILIVUWISNZTGW-HSZRJFAPSA-N
MW465.55 g/mol
LogP3.11
Rot. Bonds8

About butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 40928459) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID40928459
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Namebutyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C26H31N3O5/c1-3-4-17-34-26(32)19-5-7-21(8-6-19)29-24(30)18-23(25(29)31)28-15-13-27(14-16-28)20-9-11-22(33-2)12-10-20/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m1/s1
InChIKeyCILIVUWISNZTGW-HSZRJFAPSA-N
XLogP3.11
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99935808
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
(3R)-3-[4-(4-benzoylphenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 41242699
butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98077941
butyl 4-[(3S)-3-[(3aR,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124821678
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170219
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
1-(4-butoxyphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2869099
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92643211

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 40928459) is butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1.
What is the InChIKey of butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is CILIVUWISNZTGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-3-4-17-34-26(32)19-5-7-21(8-6-19)29-24(30)18-23(25(29)31)28-15-13-27(14-16-28)20-9-11-22(33-2)12-10-20/h5-12,23H,3-4,13-18H2,1-2H3/t23-/m1/s1.
What are the key properties of butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 465.55 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 40928459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).