butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H37N3O5 — CID 92643211

IUPACbutyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1
InChIInChI=1S/C26H37N3O5/c1-2-3-16-34-26(32)21-4-6-22(7-5-21)29-24(30)19-23(25(29)31)28-12-9-20(10-13-28)8-11-27-14-17-33-18-15-27/h4-7,20,23H,2-3,8-19H2,1H3/t23-/m0/s1
InChIKeyPPLCSHHYLQHTJV-QHCPKHFHSA-N
MW471.60 g/mol
LogP2.71
Rot. Bonds9

About butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 92643211) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID92643211
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Namebutyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1
InChIInChI=1S/C26H37N3O5/c1-2-3-16-34-26(32)21-4-6-22(7-5-21)29-24(30)19-23(25(29)31)28-12-9-20(10-13-28)8-11-27-14-17-33-18-15-27/h4-7,20,23H,2-3,8-19H2,1H3/t23-/m0/s1
InChIKeyPPLCSHHYLQHTJV-QHCPKHFHSA-N
XLogP2.71
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 26413241
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
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
butyl 4-[(3S)-3-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98077941
ethyl 4-[(3R)-3-[4-[2-(4-chlorophenyl)ethyl]piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284746
4-[(3S)-3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 710147
3-[4-(morpholine-4-carbonyl)piperidin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2853851
(3R)-3-[4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7319242
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7348219
butyl 2-[4-[(3R)-2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl]phenyl]acetate
CID 7323121

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 92643211) is butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCOCC4)CC3)C2=O)cc1.
What is the InChIKey of butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PPLCSHHYLQHTJV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-2-3-16-34-26(32)21-4-6-22(7-5-21)29-24(30)19-23(25(29)31)28-12-9-20(10-13-28)8-11-27-14-17-33-18-15-27/h4-7,20,23H,2-3,8-19H2,1H3/t23-/m0/s1.
What are the key properties of butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 92643211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).