ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate

C16H19FN2O2 — CID 84756740

IUPACethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C#N)c2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O2/c1-2-21-16(20)12-7-9-19(10-8-12)15(11-18)13-5-3-4-6-14(13)17/h3-6,12,15H,2,7-10H2,1H3
InChIKeyBJJPAKYXYDIKIS-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.67
Rot. Bonds4

About ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate

ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 84756740) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID84756740
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nameethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(C#N)c2ccccc2F)CC1
InChIInChI=1S/C16H19FN2O2/c1-2-21-16(20)12-7-9-19(10-8-12)15(11-18)13-5-3-4-6-14(13)17/h3-6,12,15H,2,7-10H2,1H3
InChIKeyBJJPAKYXYDIKIS-UHFFFAOYSA-N
XLogP2.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[cyano-(3-methylphenyl)methyl]piperidine-4-carboxylate
CID 84756737
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]piperidine-4-carboxylate
CID 45234120
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
1-[cyano-(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817751
2-(2-ethoxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 82020175
2-(4-benzoylpiperazin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 110349512
2-(3-aminoazetidin-1-yl)-2-(2-fluorophenyl)acetonitrile
CID 121209842
ethyl 1-(1-chloro-2-phenylethyl)piperidine-4-carboxylate
CID 176726308
ethyl 1-[(2-fluorobenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231059
ethyl 3-(2-fluorophenyl)-3-pyrrolidin-1-ylpropanoate
CID 64539874
2-(2-fluorophenyl)-2-morpholin-4-ylacetonitrile;hydrochloride
CID 45261443

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate (CID 84756740) is ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(C#N)c2ccccc2F)CC1.
What is the InChIKey of ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is BJJPAKYXYDIKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-2-21-16(20)12-7-9-19(10-8-12)15(11-18)13-5-3-4-6-14(13)17/h3-6,12,15H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate?
ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 84756740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).