ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate

C28H39N3O6 — CID 26413241

IUPACethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1
InChIInChI=1S/C28H39N3O6/c1-3-5-18-37-27(34)22-6-8-23(9-7-22)31-25(32)19-24(26(31)33)29-14-10-20(11-15-29)21-12-16-30(17-13-21)28(35)36-4-2/h6-9,20-21,24H,3-5,10-19H2,1-2H3/t24-/m1/s1
InChIKeyOWKKIVXWFQEHHJ-XMMPIXPASA-N
MW513.64 g/mol
LogP3.86
Rot. Bonds8

About ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate

ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 26413241) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID26413241
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Nameethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1
InChIInChI=1S/C28H39N3O6/c1-3-5-18-37-27(34)22-6-8-23(9-7-22)31-25(32)19-24(26(31)33)29-14-10-20(11-15-29)21-12-16-30(17-13-21)28(35)36-4-2/h6-9,20-21,24H,3-5,10-19H2,1-2H3/t24-/m1/s1
InChIKeyOWKKIVXWFQEHHJ-XMMPIXPASA-N
XLogP3.86
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.86
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 ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
butyl 4-[(3S)-3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 92643211
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
ethyl 4-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazine-1-carboxylate
CID 2858062
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[(3S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27914302
ethyl 4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 2877440
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 4-[(3S)-1-(4-morpholin-4-ylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7214791
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 26413241) is ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate is CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C4CCN(C(=O)OCC)CC4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is OWKKIVXWFQEHHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H39N3O6/c1-3-5-18-37-27(34)22-6-8-23(9-7-22)31-25(32)19-24(26(31)33)29-14-10-20(11-15-29)21-12-16-30(17-13-21)28(35)36-4-2/h6-9,20-21,24H,3-5,10-19H2,1-2H3/t24-/m1/s1.
What are the key properties of ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate?
ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3R)-1-(4-butoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 26413241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).