ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate

C16H20N2O2 — CID 107926994

IUPACethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C)cc2C#N)CC1
InChIInChI=1S/C16H20N2O2/c1-3-20-16(19)13-6-8-18(9-7-13)15-5-4-12(2)10-14(15)11-17/h4-5,10,13H,3,6-9H2,1-2H3
InChIKeyQICBGICVORDOPC-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.65
Rot. Bonds3

About ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate

ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate (PubChem CID 107926994) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
PubChem CID107926994
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C)cc2C#N)CC1
InChIInChI=1S/C16H20N2O2/c1-3-20-16(19)13-6-8-18(9-7-13)15-5-4-12(2)10-14(15)11-17/h4-5,10,13H,3,6-9H2,1-2H3
InChIKeyQICBGICVORDOPC-UHFFFAOYSA-N
XLogP2.65
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
ethyl 1-(2-cyano-4-pyridinyl)piperidine-4-carboxylate
CID 62492327
1-(2-cyano-4-ethylphenyl)piperidine-4-carboxylic acid
CID 134499367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate (CID 107926994) is ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C)cc2C#N)CC1.
What is the InChIKey of ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate?
The InChIKey is QICBGICVORDOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-20-16(19)13-6-8-18(9-7-13)15-5-4-12(2)10-14(15)11-17/h4-5,10,13H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate?
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 107926994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).