methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

C13H21N2O4+ — CID 2238241

IUPACmethyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(C(=O)OC)CC2)C1=O
InChIInChI=1S/C13H20N2O4/c1-3-15-11(16)8-10(12(15)17)14-6-4-9(5-7-14)13(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m1/s1
InChIKeyWPLBCJSZGABFJR-SNVBAGLBSA-O
MW269.32 g/mol
LogP-1.40
Rot. Bonds3

About methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate

methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (PubChem CID 2238241) has the molecular formula C13H21N2O4+ and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
PubChem CID2238241
Molecular FormulaC13H21N2O4+
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Namemethyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
SMILESCCN1C(=O)C[C@@H]([NH+]2CCC(C(=O)OC)CC2)C1=O
InChIInChI=1S/C13H20N2O4/c1-3-15-11(16)8-10(12(15)17)14-6-4-9(5-7-14)13(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m1/s1
InChIKeyWPLBCJSZGABFJR-SNVBAGLBSA-O
XLogP-1.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

Methyl 1-(1-ethyl-2,5-dioxo-3-pyrrolidinyl)-4-piperidinecarboxylate
CID 2982548
Methyl 1-[2-[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 4329589
1-(1-Methyl-2,5-dioxopyrrolidin-3-yl)piperidine-4-carboxamide
CID 2859665
methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45360795
Methyl 4-{[2-(2,5-dioxopyrrolidin-1-YL)acetamido]methyl}piperidine-1-carboxylate
CID 49688746
methyl (2S,4R)-1-methyl-4-({[1-(3-methylbutanoyl)piperidin-4-yl]carbonyl}amino)pyrrolidine-2-carboxylate
CID 50982564
Methyl (2S,3S)-2-methyl-1-[2-oxo-2-[[(1R)-2,2,2-trifluoro-1-methyl-ethyl]amino]acetyl]-pyrrolidine-3-carboxylate
CID 131749569
1-(1-Ethyl-2,5-dioxopyrrolidin-3-yl)piperidine-4-carboxamide
CID 2936261
Methyl 1-[2-[2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 56013415
Methyl 1-(4,4-difluoropyrrolidine-2-carbonyl)piperidine-4-carboxylate
CID 120954661
Methyl 4-[[2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]butanoate
CID 45205544
Methyl 4-{[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]amino}-4-oxobutanoate
CID 45223728

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate (CID 2238241) is methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is CCN1C(=O)C[C@@H]([NH+]2CCC(C(=O)OC)CC2)C1=O.
What is the InChIKey of methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
The InChIKey is WPLBCJSZGABFJR-SNVBAGLBSA-O. The full InChI is InChI=1S/C13H20N2O4/c1-3-15-11(16)8-10(12(15)17)14-6-4-9(5-7-14)13(18)19-2/h9-10H,3-8H2,1-2H3/p+1/t10-/m1/s1.
What are the key properties of methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate?
methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate has a molecular weight of 269.32 g/mol, XLogP of -1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 2238241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).