ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate

C17H22N2O2 — CID 84756609

IUPACethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C#N)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)15-5-4-10-19(12-15)16(11-18)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10,12H2,1-2H3
InChIKeyTWGPZFSHXGVLAW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.83
Rot. Bonds4

About ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate (PubChem CID 84756609) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
PubChem CID84756609
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(C#N)c2ccc(C)cc2)C1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)15-5-4-10-19(12-15)16(11-18)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10,12H2,1-2H3
InChIKeyTWGPZFSHXGVLAW-UHFFFAOYSA-N
XLogP2.83
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[cyano(1H-imidazol-5-yl)methyl]piperidine-3-carboxylate
CID 84756620
1-[cyano-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 84756626
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737
ethyl (3S)-1-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]piperidine-3-carboxylate
CID 51724183
ethyl (3S)-1-(2-cyano-2-phenylethyl)piperidine-3-carboxylate
CID 115536524
ethyl 1-(1-aminopropan-2-yl)piperidine-3-carboxylate
CID 63383254
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl 1-[1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 46631046

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate (CID 84756609) is ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(C#N)c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is TWGPZFSHXGVLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-21-17(20)15-5-4-10-19(12-15)16(11-18)14-8-6-13(2)7-9-14/h6-9,15-16H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 84756609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).