dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate

C13H16N2O6 — CID 14711595

IUPACdimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)/C(C#N)=C1/[C@H](C(=O)OC)[C@@H](C(=O)OC)CN1C
InChIInChI=1S/C13H16N2O6/c1-15-6-8(12(17)20-3)9(13(18)21-4)10(15)7(5-14)11(16)19-2/h8-9H,6H2,1-4H3/b10-7-/t8-,9+/m0/s1
InChIKeyMBBACILILXHVHT-WQHZVDDGSA-N
MW296.28 g/mol
LogP-0.54
Rot. Bonds3

About dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate

dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate (PubChem CID 14711595) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
PubChem CID14711595
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namedimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)/C(C#N)=C1/[C@H](C(=O)OC)[C@@H](C(=O)OC)CN1C
InChIInChI=1S/C13H16N2O6/c1-15-6-8(12(17)20-3)9(13(18)21-4)10(15)7(5-14)11(16)19-2/h8-9H,6H2,1-4H3/b10-7-/t8-,9+/m0/s1
InChIKeyMBBACILILXHVHT-WQHZVDDGSA-N
XLogP-0.54
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
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CID 143189077
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate
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CID 134921326
methyl (2Z)-2-cyano-2-(2-methylthiadiazol-5-ylidene)acetate
CID 13021967
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
methyl (3S,4S)-4-hydroxy-1-methylpiperidine-3-carboxylate
CID 21150450
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994

Frequently Asked Questions

What is the IUPAC name of dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate?
The IUPAC name of dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate (CID 14711595) is dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate is COC(=O)/C(C#N)=C1/[C@H](C(=O)OC)[C@@H](C(=O)OC)CN1C.
What is the InChIKey of dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate?
The InChIKey is MBBACILILXHVHT-WQHZVDDGSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-15-6-8(12(17)20-3)9(13(18)21-4)10(15)7(5-14)11(16)19-2/h8-9H,6H2,1-4H3/b10-7-/t8-,9+/m0/s1.
What are the key properties of dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate?
dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate has a molecular weight of 296.28 g/mol, XLogP of -0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 14711595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).