ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate

C13H21NO4 — CID 7462628

IUPACethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCCN1C[C@H](C(=O)OCC)C(=O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyVHTMDZTUJJYIFB-JTQLQIEISA-N
MW255.31 g/mol
LogP1.16
Rot. Bonds7

About ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate

ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate (PubChem CID 7462628) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
PubChem CID7462628
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate
SMILESCCCCCCN1C[C@H](C(=O)OCC)C(=O)C1=O
InChIInChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyVHTMDZTUJJYIFB-JTQLQIEISA-N
XLogP1.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 92529908
ethyl 4,5-dioxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 23185823
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
ethyl 1-[(3,4-difluoro-2-pyridinyl)methyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 23185798
octyl 1-octyl-5-oxopyrrolidine-3-carboxylate
CID 59359662
ethyl (3R)-4-oxo-1-propylpiperidine-3-carboxylate
CID 124528364
ethyl 1,5-dimethyl-4-oxopiperidine-3-carboxylate
CID 51358492
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl (1S)-2-hexyl-4-oxocyclohex-2-ene-1-carboxylate
CID 99120663
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 141157587
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate (CID 7462628) is ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate is CCCCCCN1C[C@H](C(=O)OCC)C(=O)C1=O.
What is the InChIKey of ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
The InChIKey is VHTMDZTUJJYIFB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-5-6-7-8-14-9-10(11(15)12(14)16)13(17)18-4-2/h10H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate?
ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-hexyl-4,5-dioxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7462628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).