ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate

C13H18N4O2 — CID 84756620

IUPACethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C#N)c2cnc[nH]2)C1
InChIInChI=1S/C13H18N4O2/c1-2-19-13(18)10-4-3-5-17(8-10)12(6-14)11-7-15-9-16-11/h7,9-10,12H,2-5,8H2,1H3,(H,15,16)
InChIKeyDKMZEUFYMVPRGG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.25
Rot. Bonds4

About ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate

ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate (PubChem CID 84756620) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate
PubChem CID84756620
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Nameethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C#N)c2cnc[nH]2)C1
InChIInChI=1S/C13H18N4O2/c1-2-19-13(18)10-4-3-5-17(8-10)12(6-14)11-7-15-9-16-11/h7,9-10,12H,2-5,8H2,1H3,(H,15,16)
InChIKeyDKMZEUFYMVPRGG-UHFFFAOYSA-N
XLogP1.25
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
ethyl 1-[3-(1H-imidazol-5-yl)propanoyl]piperidine-3-carboxylate
CID 110697880
ethyl 1-(1-aminopropan-2-yl)piperidine-3-carboxylate
CID 63383254
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748747
ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
CID 115536524
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 62028790
ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 115538013
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
ethyl 1-(2-cyanocyclohexyl)piperidine-3-carboxylate
CID 43291775
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]pentanoic acid
CID 83043141
ethyl (3S)-1-[1-(dimethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81338312

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate (CID 84756620) is ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(C#N)c2cnc[nH]2)C1.
What is the InChIKey of ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate?
The InChIKey is DKMZEUFYMVPRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-19-13(18)10-4-3-5-17(8-10)12(6-14)11-7-15-9-16-11/h7,9-10,12H,2-5,8H2,1H3,(H,15,16).
What are the key properties of ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 84756620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).