1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate

C15H23NO5 — CID 130245183

IUPAC1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C15H23NO5/c1-20-14(18)8-9-15(19)21-12-5-3-2-4-10-16-11-6-7-13(16)17/h8-9H,2-7,10-12H2,1H3/b9-8-
InChIKeyQLNNORZBUYTWSV-HJWRWDBZSA-N
MW297.35 g/mol
LogP1.44
Rot. Bonds9

About 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate (PubChem CID 130245183) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate
PubChem CID130245183
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C15H23NO5/c1-20-14(18)8-9-15(19)21-12-5-3-2-4-10-16-11-6-7-13(16)17/h8-9H,2-7,10-12H2,1H3/b9-8-
InChIKeyQLNNORZBUYTWSV-HJWRWDBZSA-N
XLogP1.44
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate (CID 130245183) is 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OCCCCCCN1CCCC1=O.
What is the InChIKey of 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate?
The InChIKey is QLNNORZBUYTWSV-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H23NO5/c1-20-14(18)8-9-15(19)21-12-5-3-2-4-10-16-11-6-7-13(16)17/h8-9H,2-7,10-12H2,1H3/b9-8-.
What are the key properties of 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate?
1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate has a molecular weight of 297.35 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[6-(2-oxopyrrolidin-1-yl)hexyl] (Z)-but-2-enedioate is sourced from PubChem (CID 130245183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).