9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate

C19H24N2O8 — CID 147591810

IUPAC9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate
SMILESC=C1CCC(=O)N1OC(=O)[C@H](C)CC(=O)CCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24N2O8/c1-12(19(27)29-20-13(2)7-8-15(20)23)11-14(22)5-3-4-6-18(26)28-21-16(24)9-10-17(21)25/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyFYKYPYQAFOAARX-GFCCVEGCSA-N
MW408.41 g/mol
LogP1.34
Rot. Bonds10

About 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate

9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate (PubChem CID 147591810) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate.

Molecular Properties

Compound Name9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate
PubChem CID147591810
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate
SMILESC=C1CCC(=O)N1OC(=O)[C@H](C)CC(=O)CCCCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C19H24N2O8/c1-12(19(27)29-20-13(2)7-8-15(20)23)11-14(22)5-3-4-6-18(26)28-21-16(24)9-10-17(21)25/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyFYKYPYQAFOAARX-GFCCVEGCSA-N
XLogP1.34
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-methylpentanedioate
CID 58472277
(2,5-dioxopyrrolidin-1-yl) 6-oxoheptanoate;ethane
CID 156842096
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]amino]-6-oxohexanoate
CID 129055813
(2,5-dioxopyrrolidin-1-yl) 5-oxoheptanoate
CID 87104242
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 6-bromo-5-oxohexanoate
CID 149046633
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576

Frequently Asked Questions

What is the IUPAC name of 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate?
The IUPAC name of 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate (CID 147591810) is 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate.
What is the SMILES notation for 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate?
The canonical SMILES for 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate is C=C1CCC(=O)N1OC(=O)[C@H](C)CC(=O)CCCCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate?
The InChIKey is FYKYPYQAFOAARX-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N2O8/c1-12(19(27)29-20-13(2)7-8-15(20)23)11-14(22)5-3-4-6-18(26)28-21-16(24)9-10-17(21)25/h12H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate?
9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate has a molecular weight of 408.41 g/mol, XLogP of 1.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-methylidene-5-oxopyrrolidin-1-yl) (2R)-2-methyl-4-oxononanedioate is sourced from PubChem (CID 147591810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).