ethyl 1-(cyanomethyl)piperidine-4-carboxylate

C10H16N2O2 — CID 20754608

IUPACethyl 1-(cyanomethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC#N)CC1
InChIInChI=1S/C10H16N2O2/c1-2-14-10(13)9-3-6-12(7-4-9)8-5-11/h9H,2-4,6-8H2,1H3
InChIKeyFQXSZQCXVCEMJN-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.79
Rot. Bonds3

About ethyl 1-(cyanomethyl)piperidine-4-carboxylate

ethyl 1-(cyanomethyl)piperidine-4-carboxylate (PubChem CID 20754608) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)piperidine-4-carboxylate
PubChem CID20754608
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 1-(cyanomethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC#N)CC1
InChIInChI=1S/C10H16N2O2/c1-2-14-10(13)9-3-6-12(7-4-9)8-5-11/h9H,2-4,6-8H2,1H3
InChIKeyFQXSZQCXVCEMJN-UHFFFAOYSA-N
XLogP0.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 43213986
ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 34681202
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-[4-[acetyl(methyl)amino]but-2-ynyl]piperidine-4-carboxylate
CID 14896509
ethyl 1-(2-hydroxy-2-methylpropyl)piperidine-4-carboxylate
CID 60886735
ethyl 1-heptylpiperidine-4-carboxylate
CID 11777142
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)piperidine-4-carboxylate (CID 20754608) is ethyl 1-(cyanomethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(CC#N)CC1.
What is the InChIKey of ethyl 1-(cyanomethyl)piperidine-4-carboxylate?
The InChIKey is FQXSZQCXVCEMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-14-10(13)9-3-6-12(7-4-9)8-5-11/h9H,2-4,6-8H2,1H3.
What are the key properties of ethyl 1-(cyanomethyl)piperidine-4-carboxylate?
ethyl 1-(cyanomethyl)piperidine-4-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)piperidine-4-carboxylate is sourced from PubChem (CID 20754608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).