dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate

C11H16N2O4 — CID 19814203

IUPACdimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate
SMILESCOC(=O)C1CCN(CC#N)C(C(=O)OC)C1
InChIInChI=1S/C11H16N2O4/c1-16-10(14)8-3-5-13(6-4-12)9(7-8)11(15)17-2/h8-9H,3,5-7H2,1-2H3
InChIKeyFVMZLVJCMMMUBY-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.06
Rot. Bonds3

About dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate

dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate (PubChem CID 19814203) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate
PubChem CID19814203
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namedimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate
SMILESCOC(=O)C1CCN(CC#N)C(C(=O)OC)C1
InChIInChI=1S/C11H16N2O4/c1-16-10(14)8-3-5-13(6-4-12)9(7-8)11(15)17-2/h8-9H,3,5-7H2,1-2H3
InChIKeyFVMZLVJCMMMUBY-UHFFFAOYSA-N
XLogP-0.06
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-carbonocyanidoylpiperidine-4-carboxylate
CID 177487230
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 1-[2-(cyanomethylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027282
1-(cyanomethyl)-N-propylpiperidine-2-carboxamide
CID 10998275
methyl 1-(1-cyanopropan-2-yl)piperidine-2-carboxylate
CID 115536923
methyl 1-(1-cyanoethyl)piperidine-4-carboxylate
CID 60644934
methyl 1-(1-cyanocyclopentanecarbonyl)piperidine-4-carboxylate
CID 60718203
dimethyl (2S,4S)-1-methylpyrrolidine-2,4-dicarboxylate
CID 58854681
ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
1-(cyanomethyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79370177
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate?
The IUPAC name of dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate (CID 19814203) is dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate is COC(=O)C1CCN(CC#N)C(C(=O)OC)C1.
What is the InChIKey of dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate?
The InChIKey is FVMZLVJCMMMUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-16-10(14)8-3-5-13(6-4-12)9(7-8)11(15)17-2/h8-9H,3,5-7H2,1-2H3.
What are the key properties of dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate?
dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate has a molecular weight of 240.26 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(cyanomethyl)piperidine-2,4-dicarboxylate is sourced from PubChem (CID 19814203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).