1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate

C9H11NO5 — CID 122482302

IUPAC1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1CNC(=O)C1
InChIInChI=1S/C9H11NO5/c1-14-8(12)2-3-9(13)15-6-4-7(11)10-5-6/h2-3,6H,4-5H2,1H3,(H,10,11)/b3-2+/t6-/m0/s1
InChIKeyINLZQZTWVVGFHU-SZKDQXIBSA-N
MW213.19 g/mol
LogP-0.85
Rot. Bonds3

About 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate

1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate (PubChem CID 122482302) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
PubChem CID122482302
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)O[C@@H]1CNC(=O)C1
InChIInChI=1S/C9H11NO5/c1-14-8(12)2-3-9(13)15-6-4-7(11)10-5-6/h2-3,6H,4-5H2,1H3,(H,10,11)/b3-2+/t6-/m0/s1
InChIKeyINLZQZTWVVGFHU-SZKDQXIBSA-N
XLogP-0.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-methoxypyrrolidin-2-one
CID 67765203
4-O-[(3R,5S)-5-carbamoylpyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482201
CID 160615105
CID 160615105
4-O-(2,5-dimethylcyclopentyl) 1-O-methyl (Z)-but-2-enedioate
CID 70390083
[(3S)-5-oxopyrrolidin-3-yl] imidazole-1-carboxylate
CID 147714646
methyl (E)-4-(4-oxoazetidin-2-yl)oxybut-2-enoate
CID 12692418
4-O-[(1R)-2,2-dimethyl-5-oxocyclopentyl] 1-O-methyl (E)-but-2-enedioate
CID 159267109
4-O-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482275
(5-oxopyrrolidin-3-yl) N-(3-fluorophenyl)carbamate
CID 13195030
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
[(3R)-5-oxopyrrolidin-3-yl] 5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 97085559
1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
CID 126495729

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate (CID 122482302) is 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)O[C@@H]1CNC(=O)C1.
What is the InChIKey of 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
The InChIKey is INLZQZTWVVGFHU-SZKDQXIBSA-N. The full InChI is InChI=1S/C9H11NO5/c1-14-8(12)2-3-9(13)15-6-4-7(11)10-5-6/h2-3,6H,4-5H2,1H3,(H,10,11)/b3-2+/t6-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate has a molecular weight of 213.19 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(3S)-5-oxopyrrolidin-3-yl] (E)-but-2-enedioate is sourced from PubChem (CID 122482302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).