4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate

C13H19NO4 — CID 122487325

IUPAC4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CCC(COC(=O)/C=C/C(=O)OC)N1CC
InChIInChI=1S/C13H19NO4/c1-4-14-10(2)5-6-11(14)9-18-13(16)8-7-12(15)17-3/h7-8,11H,2,4-6,9H2,1,3H3/b8-7+
InChIKeyFAQWOEQWBYROQY-BQYQJAHWSA-N
MW253.30 g/mol
LogP1.26
Rot. Bonds5

About 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122487325) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122487325
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate
SMILESC=C1CCC(COC(=O)/C=C/C(=O)OC)N1CC
InChIInChI=1S/C13H19NO4/c1-4-14-10(2)5-6-11(14)9-18-13(16)8-7-12(15)17-3/h7-8,11H,2,4-6,9H2,1,3H3/b8-7+
InChIKeyFAQWOEQWBYROQY-BQYQJAHWSA-N
XLogP1.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(1-ethyl-5-oxopyrrolidin-2-yl) 1-O-methyl (E)-but-2-enedioate
CID 122480504
1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate
CID 122487297
1-O-methyl 4-O-[[(2S,5S)-5-methyl-6-methylidene-3-oxopiperazin-2-yl]methyl] (E)-but-2-enedioate
CID 122482418
4-O-[2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(4-methylidenepiperidin-1-yl)propyl] 1-O-methyl (E)-but-2-enedioate
CID 122436274
4-O-[[4-(methoxycarbonyloxymethyl)cyclohexyl]methyl] 1-O-propyl but-2-enedioate
CID 118908468
4-O-[2-[(3S,4R)-2-hydroxy-3,4-dimethyl-5-oxopyrrolidin-1-yl]ethyl] 1-O-methyl (E)-but-2-enedioate
CID 126760014
1-O-methyl 4-O-[[(1R,2S)-2-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]methyl] (Z)-but-2-enedioate
CID 10803582
1-O-methyl 4-O-[2-[(5-oxopyrrolidine-2-carbonyl)amino]ethyl] (E)-but-2-enedioate
CID 126495729
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
methyl 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoate
CID 131857410
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
4-O-[(1-ethyl-2-oxopyrrolidin-3-yl)methyl] 1-O-methyl (E)-but-2-enedioate;methane;4-O-[[1-(2-methoxyethyl)-2-oxopyrrolidin-3-yl]methyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(1-methyl-2-oxopyrrolidin-3-yl)methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1R)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[[(1S)-2-oxocyclopentyl]methyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2-oxocyclopentyl)methyl] (E)-but-2-enedioate
CID 158467006

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate (CID 122487325) is 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate is C=C1CCC(COC(=O)/C=C/C(=O)OC)N1CC.
What is the InChIKey of 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is FAQWOEQWBYROQY-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-14-10(2)5-6-11(14)9-18-13(16)8-7-12(15)17-3/h7-8,11H,2,4-6,9H2,1,3H3/b8-7+.
What are the key properties of 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 253.30 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1-ethyl-5-methylidenepyrrolidin-2-yl)methyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122487325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).