ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate

C13H21N3O3 — CID 34681202

IUPACethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)NCCC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-2-19-13(18)11-4-8-16(9-5-11)10-12(17)15-7-3-6-14/h11H,2-5,7-10H2,1H3,(H,15,17)
InChIKeyVDYIMOBRSHJOMF-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.29
Rot. Bonds6

About ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 34681202) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate
PubChem CID34681202
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)NCCC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-2-19-13(18)11-4-8-16(9-5-11)10-12(17)15-7-3-6-14/h11H,2-5,7-10H2,1H3,(H,15,17)
InChIKeyVDYIMOBRSHJOMF-UHFFFAOYSA-N
XLogP0.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 46650338
ethyl 1-[2-(butylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 54837933
ethyl 1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 54837907
4-[[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 62027456
ethyl 1-[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 43213986
ethyl 1-(cyanomethyl)piperidine-4-carboxylate
CID 20754608
ethyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 27152328
ethyl 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 60673370
ethyl 1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 8772796
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
N-(2-cyanoethyl)-2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]acetamide
CID 63339386
4-[2-(2-cyanoethylamino)-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 47028760

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate (CID 34681202) is ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)NCCC#N)CC1.
What is the InChIKey of ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is VDYIMOBRSHJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-2-19-13(18)11-4-8-16(9-5-11)10-12(17)15-7-3-6-14/h11H,2-5,7-10H2,1H3,(H,15,17).
What are the key properties of ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-cyanoethylamino)-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 34681202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).