ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate

C20H28N2O8 — CID 92529908

IUPACethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCCCCCN2C[C@@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O
InChIInChI=1S/C20H28N2O8/c1-3-29-19(27)13-11-21(17(25)15(13)23)9-7-5-6-8-10-22-12-14(16(24)18(22)26)20(28)30-4-2/h13-14H,3-12H2,1-2H3/t13-,14+
InChIKeyVUVWFAVRKUHEIO-OKILXGFUSA-N
MW424.45 g/mol
LogP-0.27
Rot. Bonds11

About ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate

ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 92529908) has the molecular formula C20H28N2O8 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID92529908
Molecular FormulaC20H28N2O8
Molecular Weight424.45 g/mol
Exact Mass424.18
IUPAC Nameethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CN(CCCCCCN2C[C@@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O
InChIInChI=1S/C20H28N2O8/c1-3-29-19(27)13-11-21(17(25)15(13)23)9-7-5-6-8-10-22-12-14(16(24)18(22)26)20(28)30-4-2/h13-14H,3-12H2,1-2H3/t13-,14+
InChIKeyVUVWFAVRKUHEIO-OKILXGFUSA-N
XLogP-0.27
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
CID 7462628
ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 23185823
ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 23185798
ethyl 1,5-dimethyl-4-oxopiperidine-3-carboxylate
CID 51358492
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 8-ethyl-2-methyl-5-oxo-4-sulfanylidene-6,7-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 70615701
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
ethyl 4-(2-methoxyethyl)-5,6-dioxopiperazine-2-carboxylate
CID 119053586
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate (CID 92529908) is ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CN(CCCCCCN2C[C@@H](C(=O)OCC)C(=O)C2=O)C(=O)C1=O.
What is the InChIKey of ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is VUVWFAVRKUHEIO-OKILXGFUSA-N. The full InChI is InChI=1S/C20H28N2O8/c1-3-29-19(27)13-11-21(17(25)15(13)23)9-7-5-6-8-10-22-12-14(16(24)18(22)26)20(28)30-4-2/h13-14H,3-12H2,1-2H3/t13-,14+.
What are the key properties of ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate?
ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of -0.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 92529908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).