methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate

C15H17FN2O2 — CID 24702391

IUPACmethyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-13-8-11(9-17)2-3-14(13)16/h2-3,8,12H,4-7,10H2,1H3
InChIKeyRQVGRMMSILMMQL-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.08
Rot. Bonds3

About methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate

methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate (PubChem CID 24702391) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
PubChem CID24702391
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Namemethyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-13-8-11(9-17)2-3-14(13)16/h2-3,8,12H,4-7,10H2,1H3
InChIKeyRQVGRMMSILMMQL-UHFFFAOYSA-N
XLogP2.08
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
methyl 1-[(3,4-difluorophenyl)methyl]piperidine-4-carboxylate
CID 78912325
methyl 4-[(5-cyano-2-fluorophenyl)methyl]morpholine-3-carboxylate
CID 115670726
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate (CID 24702391) is methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate is COC(=O)C1CCN(Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate?
The InChIKey is RQVGRMMSILMMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-15(19)12-4-6-18(7-5-12)10-13-8-11(9-17)2-3-14(13)16/h2-3,8,12H,4-7,10H2,1H3.
What are the key properties of methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate?
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate is sourced from PubChem (CID 24702391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).