methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate

C16H20N2O6 — CID 139616358

IUPACmethyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1c(N2CCCC2C(=O)OC)c(=O)c1=O
InChIInChI=1S/C16H20N2O6/c1-23-15(21)9-5-3-7-17(9)11-12(14(20)13(11)19)18-8-4-6-10(18)16(22)24-2/h9-10H,3-8H2,1-2H3
InChIKeyMTAVNZOYZDXPQA-UHFFFAOYSA-N
MW336.34 g/mol
LogP-0.43
Rot. Bonds4

About methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate

methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate (PubChem CID 139616358) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
PubChem CID139616358
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1c(N2CCCC2C(=O)OC)c(=O)c1=O
InChIInChI=1S/C16H20N2O6/c1-23-15(21)9-5-3-7-17(9)11-12(14(20)13(11)19)18-8-4-6-10(18)16(22)24-2/h9-10H,3-8H2,1-2H3
InChIKeyMTAVNZOYZDXPQA-UHFFFAOYSA-N
XLogP-0.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
methyl (2S)-1-(3,3-dimethylazirin-2-yl)piperidine-2-carboxylate
CID 15546272
methyl 1-(2-carbamothioyl-6-methylphenyl)pyrrolidine-2-carboxylate
CID 107107862
methyl 1-(4-cyano-2,6-difluorophenyl)piperidine-2-carboxylate
CID 115534551
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62005497

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate (CID 139616358) is methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1c(N2CCCC2C(=O)OC)c(=O)c1=O.
What is the InChIKey of methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is MTAVNZOYZDXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-23-15(21)9-5-3-7-17(9)11-12(14(20)13(11)19)18-8-4-6-10(18)16(22)24-2/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate?
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139616358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).