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

C17H22N2O2 — CID 84756737

IUPACethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C#N)c2cccc(C)c2)CC1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)14-7-9-19(10-8-14)16(12-18)15-6-4-5-13(2)11-15/h4-6,11,14,16H,3,7-10H2,1-2H3
InChIKeyOOMJORYJZKCPCM-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.83
Rot. Bonds4

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

ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate (PubChem CID 84756737) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
PubChem CID84756737
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C#N)c2cccc(C)c2)CC1
InChIInChI=1S/C17H22N2O2/c1-3-21-17(20)14-7-9-19(10-8-14)16(12-18)15-6-4-5-13(2)11-15/h4-6,11,14,16H,3,7-10H2,1-2H3
InChIKeyOOMJORYJZKCPCM-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-(2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 84756740
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
ethyl 4-[cyano-(3-fluorophenyl)methyl]piperazine-1-carboxylate
CID 84757480
ethyl 2-(3-methylphenyl)-2-piperidin-1-ylacetate
CID 154339039
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
ethyl cyclopropanecarboxylate;3-methylphenol
CID 144863890
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
ethyl 1-(1-benzhydrylazetidine-3-carbonyl)piperidine-4-carboxylate
CID 29133609
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
1-[cyano-(3-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 84756724
1-[cyano-(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817743

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate (CID 84756737) is ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C#N)c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate?
The InChIKey is OOMJORYJZKCPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-21-17(20)14-7-9-19(10-8-14)16(12-18)15-6-4-5-13(2)11-15/h4-6,11,14,16H,3,7-10H2,1-2H3.
What are the key properties of ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-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-(3-methylphenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 84756737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).