methyl 1-carbonocyanidoylpiperidine-4-carboxylate

C9H12N2O3 — CID 177487230

IUPACmethyl 1-carbonocyanidoylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C#N)CC1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)7-2-4-11(5-3-7)8(12)6-10/h7H,2-5H2,1H3
InChIKeyIQCLMQCOOKAJDM-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.08
Rot. Bonds1

About methyl 1-carbonocyanidoylpiperidine-4-carboxylate

methyl 1-carbonocyanidoylpiperidine-4-carboxylate (PubChem CID 177487230) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 1-carbonocyanidoylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-carbonocyanidoylpiperidine-4-carboxylate
PubChem CID177487230
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 1-carbonocyanidoylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C#N)CC1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)7-2-4-11(5-3-7)8(12)6-10/h7H,2-5H2,1H3
InChIKeyIQCLMQCOOKAJDM-UHFFFAOYSA-N
XLogP-0.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(1-cyanocyclopentanecarbonyl)piperidine-4-carboxylate
CID 60718203
methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-(1-cyanoethyl)piperidine-4-carboxylate
CID 60644934
methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate
CID 114291031
methyl 1-(3-methylpiperidine-1-carbonyl)piperidine-4-carboxylate
CID 79162947
methyl cyclobutanecarboxylate;hydrate
CID 175300594
methyl 1-(2-pyrrolidin-1-ylacetyl)piperidine-4-carboxylate
CID 47006242
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
methyl 1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate
CID 112732527
methyl 1-[2-(3-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 103705549
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226

Frequently Asked Questions

What is the IUPAC name of methyl 1-carbonocyanidoylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-carbonocyanidoylpiperidine-4-carboxylate (CID 177487230) is methyl 1-carbonocyanidoylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-carbonocyanidoylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-carbonocyanidoylpiperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C#N)CC1.
What is the InChIKey of methyl 1-carbonocyanidoylpiperidine-4-carboxylate?
The InChIKey is IQCLMQCOOKAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)7-2-4-11(5-3-7)8(12)6-10/h7H,2-5H2,1H3.
What are the key properties of methyl 1-carbonocyanidoylpiperidine-4-carboxylate?
methyl 1-carbonocyanidoylpiperidine-4-carboxylate has a molecular weight of 196.21 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbonocyanidoylpiperidine-4-carboxylate is sourced from PubChem (CID 177487230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).